4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide

C34H44Cl2N6O4S — CID 90913912

IUPAC4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide
SMILESCOc1ccc(C2=NN(C3CCN(C(=S)NCCCCNCC(O)c4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C34H44Cl2N6O4S/c1-45-29-10-9-21(19-30(29)46-2)32-24-7-3-4-8-25(24)33(44)42(40-32)23-11-15-41(16-12-23)34(47)39-14-6-5-13-38-20-28(43)22-17-26(35)31(37)27(36)18-22/h3-4,9-10,17-19,23-25,28,38,43H,5-8,11-16,20,37H2,1-2H3,(H,39,47)/t24-,25+,28?/m0/s1
InChIKeyUAVUELRJRRKPCN-UJAFYSHSSA-N
MW703.74 g/mol
LogP5.16
Rot. Bonds12

About 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide

4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide (PubChem CID 90913912) has the molecular formula C34H44Cl2N6O4S and a molecular weight of 703.74 g/mol. Its IUPAC name is 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide
PubChem CID90913912
Molecular FormulaC34H44Cl2N6O4S
Molecular Weight703.74 g/mol
Exact Mass702.25
IUPAC Name4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide
SMILESCOc1ccc(C2=NN(C3CCN(C(=S)NCCCCNCC(O)c4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C34H44Cl2N6O4S/c1-45-29-10-9-21(19-30(29)46-2)32-24-7-3-4-8-25(24)33(44)42(40-32)23-11-15-41(16-12-23)34(47)39-14-6-5-13-38-20-28(43)22-17-26(35)31(37)27(36)18-22/h3-4,9-10,17-19,23-25,28,38,43H,5-8,11-16,20,37H2,1-2H3,(H,39,47)/t24-,25+,28?/m0/s1
InChIKeyUAVUELRJRRKPCN-UJAFYSHSSA-N
XLogP5.16
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide with MolForge

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Related Compounds

4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
CID 87998576
2-amino-3-chloro-5-[2-[4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]butylamino]-1-hydroxyethyl]benzonitrile
CID 22337180
2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 11271957
bis[2-[4-[4-[[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]phenoxy]butylamino]-1-(4-amino-3,5-dichlorophenyl)ethyl] (E)-but-2-enedioate
CID 87998567
2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11157411
(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69489908
2-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10095588
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 91547374
2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 86601097
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
CID 10983306
(4aR,8aS)-2-cyclopentyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70120964

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide?
The IUPAC name of 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide (CID 90913912) is 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide is COc1ccc(C2=NN(C3CCN(C(=S)NCCCCNCC(O)c4cc(Cl)c(N)c(Cl)c4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide?
The InChIKey is UAVUELRJRRKPCN-UJAFYSHSSA-N. The full InChI is InChI=1S/C34H44Cl2N6O4S/c1-45-29-10-9-21(19-30(29)46-2)32-24-7-3-4-8-25(24)33(44)42(40-32)23-11-15-41(16-12-23)34(47)39-14-6-5-13-38-20-28(43)22-17-26(35)31(37)27(36)18-22/h3-4,9-10,17-19,23-25,28,38,43H,5-8,11-16,20,37H2,1-2H3,(H,39,47)/t24-,25+,28?/m0/s1.
What are the key properties of 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide?
4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide has a molecular weight of 703.74 g/mol, XLogP of 5.16, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]butyl]piperidine-1-carbothioamide is sourced from PubChem (CID 90913912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).