(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C26H30N2O5 — CID 139328767

IUPAC(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cc[nH]c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H30N2O5/c1-26(2,3)24-11-17-10-23(33-9-5-8-32-4)19(16-6-7-27-14-16)12-18(17)21-13-22(29)20(25(30)31)15-28(21)24/h6-7,10,12-15,24,27H,5,8-9,11H2,1-4H3,(H,30,31)/t24-/m0/s1
InChIKeyBDALEJALYMIFLR-DEOSSOPVSA-N
MW450.54 g/mol
LogP4.77
Rot. Bonds7

About (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139328767) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139328767
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1cc[nH]c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H30N2O5/c1-26(2,3)24-11-17-10-23(33-9-5-8-32-4)19(16-6-7-27-14-16)12-18(17)21-13-22(29)20(25(30)31)15-28(21)24/h6-7,10,12-15,24,27H,5,8-9,11H2,1-4H3,(H,30,31)/t24-/m0/s1
InChIKeyBDALEJALYMIFLR-DEOSSOPVSA-N
XLogP4.77
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328858
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
(6S)-6-tert-butyl-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328683
6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328667
10-(1-benzofuran-2-yl)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328994
(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328871
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139328767) is (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1cc[nH]c1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.
What is the InChIKey of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is BDALEJALYMIFLR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,3)24-11-17-10-23(33-9-5-8-32-4)19(16-6-7-27-14-16)12-18(17)21-13-22(29)20(25(30)31)15-28(21)24/h6-7,10,12-15,24,27H,5,8-9,11H2,1-4H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-(1H-pyrrol-3-yl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139328767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).