3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate

C118H125BrClN11O18S4 — CID 158864656

IUPAC3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate
SMILESCOCCCn1cc(-c2cc3c(cc2C(=O)OC)-c2cc(=O)c(C)cn2C(C(C)C)C3)cn1.COCc1csc(-c2cc3c(cc2OC)-c2cc(=O)c(C(C)=O)cn2C(C(C)C)C3)n1.COc1cc2c(cc1-c1ncc(Br)s1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(C(C)C)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(Cl)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2
InChIInChI=1S/C26H31N3O4.C25H28N2O3S.C24H26N2O4S.C22H21ClN2O3S.C21H19BrN2O4S/c1-16(2)23-10-18-9-20(19-13-27-28(15-19)7-6-8-32-4)22(26(31)33-5)11-21(18)24-12-25(30)17(3)14-29(23)24;1-13(2)20-8-16-7-18(25-26-11-24(31-25)14(3)4)23(30-6)9-17(16)21-10-22(29)19(15(5)28)12-27(20)21;1-13(2)20-7-15-6-18(24-25-16(11-29-4)12-31-24)23(30-5)8-17(15)21-9-22(28)19(14(3)27)10-26(20)21;1-11(2)17-6-13-5-15(22-24-9-21(23)29-22)20(28-4)7-14(13)18-8-19(27)16(12(3)26)10-25(17)18;1-10(2)15-5-11-4-13(20-23-8-19(22)29-20)18(28-3)6-12(11)16-7-17(25)14(21(26)27)9-24(15)16/h9,11-16,23H,6-8,10H2,1-5H3;7,9-14,20H,8H2,1-6H3;6,8-10,12-13,20H,7,11H2,1-5H3;5,7-11,17H,6H2,1-4H3;4,6-10,15H,5H2,1-3H3,(H,26,27)
InChIKeyJBBQSGZSNNRRQN-UHFFFAOYSA-N
MW2228.98 g/mol
LogP24.86
Rot. Bonds26

About 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate

3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate (PubChem CID 158864656) has the molecular formula C118H125BrClN11O18S4 and a molecular weight of 2228.98 g/mol. Its IUPAC name is 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate.

Molecular Properties

Compound Name3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate
PubChem CID158864656
Molecular FormulaC118H125BrClN11O18S4
Molecular Weight2228.98 g/mol
Exact Mass2225.70
IUPAC Name3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate
SMILESCOCCCn1cc(-c2cc3c(cc2C(=O)OC)-c2cc(=O)c(C)cn2C(C(C)C)C3)cn1.COCc1csc(-c2cc3c(cc2OC)-c2cc(=O)c(C(C)=O)cn2C(C(C)C)C3)n1.COc1cc2c(cc1-c1ncc(Br)s1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(C(C)C)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(Cl)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2
InChIInChI=1S/C26H31N3O4.C25H28N2O3S.C24H26N2O4S.C22H21ClN2O3S.C21H19BrN2O4S/c1-16(2)23-10-18-9-20(19-13-27-28(15-19)7-6-8-32-4)22(26(31)33-5)11-21(18)24-12-25(30)17(3)14-29(23)24;1-13(2)20-8-16-7-18(25-26-11-24(31-25)14(3)4)23(30-6)9-17(16)21-10-22(29)19(15(5)28)12-27(20)21;1-13(2)20-7-15-6-18(24-25-16(11-29-4)12-31-24)23(30-5)8-17(15)21-9-22(28)19(14(3)27)10-26(20)21;1-11(2)17-6-13-5-15(22-24-9-21(23)29-22)20(28-4)7-14(13)18-8-19(27)16(12(3)26)10-25(17)18;1-10(2)15-5-11-4-13(20-23-8-19(22)29-20)18(28-3)6-12(11)16-7-17(25)14(21(26)27)9-24(15)16/h9,11-16,23H,6-8,10H2,1-5H3;7,9-14,20H,8H2,1-6H3;6,8-10,12-13,20H,7,11H2,1-5H3;5,7-11,17H,6H2,1-4H3;4,6-10,15H,5H2,1-3H3,(H,26,27)
InChIKeyJBBQSGZSNNRRQN-UHFFFAOYSA-N
XLogP24.86
TPSA349.57 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002228.98
LogP ≤ 524.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate?
The IUPAC name of 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate (CID 158864656) is 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate.
What is the SMILES notation for 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate?
The canonical SMILES for 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate is COCCCn1cc(-c2cc3c(cc2C(=O)OC)-c2cc(=O)c(C)cn2C(C(C)C)C3)cn1.COCc1csc(-c2cc3c(cc2OC)-c2cc(=O)c(C(C)=O)cn2C(C(C)C)C3)n1.COc1cc2c(cc1-c1ncc(Br)s1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(C(C)C)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2.COc1cc2c(cc1-c1ncc(Cl)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2.
What is the InChIKey of 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate?
The InChIKey is JBBQSGZSNNRRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4.C25H28N2O3S.C24H26N2O4S.C22H21ClN2O3S.C21H19BrN2O4S/c1-16(2)23-10-18-9-20(19-13-27-28(15-19)7-6-8-32-4)22(26(31)33-5)11-21(18)24-12-25(30)17(3)14-29(23)24;1-13(2)20-8-16-7-18(25-26-11-24(31-25)14(3)4)23(30-6)9-17(16)21-10-22(29)19(15(5)28)12-27(20)21;1-13(2)20-7-15-6-18(24-25-16(11-29-4)12-31-24)23(30-5)8-17(15)21-9-22(28)19(14(3)27)10-26(20)21;1-11(2)17-6-13-5-15(22-24-9-21(23)29-22)20(28-4)7-14(13)18-8-19(27)16(12(3)26)10-25(17)18;1-10(2)15-5-11-4-13(20-23-8-19(22)29-20)18(28-3)6-12(11)16-7-17(25)14(21(26)27)9-24(15)16/h9,11-16,23H,6-8,10H2,1-5H3;7,9-14,20H,8H2,1-6H3;6,8-10,12-13,20H,7,11H2,1-5H3;5,7-11,17H,6H2,1-4H3;4,6-10,15H,5H2,1-3H3,(H,26,27).
What are the key properties of 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate?
3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate has a molecular weight of 2228.98 g/mol, XLogP of 24.86, 26 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-(5-chloro-1,3-thiazol-2-yl)-10-methoxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-9-[4-(methoxymethyl)-1,3-thiazol-2-yl]-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one;3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;9-(5-bromo-1,3-thiazol-2-yl)-10-methoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;methyl 9-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methyl-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-10-carboxylate is sourced from PubChem (CID 158864656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).