N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide

C36H41ClN4O6S — CID 167379673

IUPACN-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1ccc(CN2C(=O)C(C(=S)Nc3cccc(Cl)c3OC)=C(NCc3ccncc3OC[C@@H]3CCCO3)C3CCCC32)c(OC)c1
InChIInChI=1S/C36H41ClN4O6S/c1-43-24-13-12-23(30(17-24)44-2)20-41-29-11-4-8-26(29)33(32(36(41)42)35(48)40-28-10-5-9-27(37)34(28)45-3)39-18-22-14-15-38-19-31(22)47-21-25-7-6-16-46-25/h5,9-10,12-15,17,19,25-26,29,39H,4,6-8,11,16,18,20-21H2,1-3H3,(H,40,48)/t25-,26?,29?/m0/s1
InChIKeyMRWSVJUVOKSYRA-OIOREYSGSA-N
MW693.27 g/mol
LogP6.31
Rot. Bonds13

About N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide

N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 167379673) has the molecular formula C36H41ClN4O6S and a molecular weight of 693.27 g/mol. Its IUPAC name is N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID167379673
Molecular FormulaC36H41ClN4O6S
Molecular Weight693.27 g/mol
Exact Mass692.24
IUPAC NameN-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1ccc(CN2C(=O)C(C(=S)Nc3cccc(Cl)c3OC)=C(NCc3ccncc3OC[C@@H]3CCCO3)C3CCCC32)c(OC)c1
InChIInChI=1S/C36H41ClN4O6S/c1-43-24-13-12-23(30(17-24)44-2)20-41-29-11-4-8-26(29)33(32(36(41)42)35(48)40-28-10-5-9-27(37)34(28)45-3)39-18-22-14-15-38-19-31(22)47-21-25-7-6-16-46-25/h5,9-10,12-15,17,19,25-26,29,39H,4,6-8,11,16,18,20-21H2,1-3H3,(H,40,48)/t25-,26?,29?/m0/s1
InChIKeyMRWSVJUVOKSYRA-OIOREYSGSA-N
XLogP6.31
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.27
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide with MolForge

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Related Compounds

(4aS,7aR)-N-(3-chloro-2-methoxyphenyl)-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridine-3-carbothioamide
CID 156870260
N-(3-chloro-2-methoxyphenyl)-2-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-pyridinyl]methylamino]-6-oxocyclohexene-1-carbothioamide
CID 169185622
(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid
CID 166773312
tert-butyl 5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-6-oxo-4-[[3-[[(2S)-5-oxomorpholin-2-yl]methoxy]-4-pyridinyl]methylamino]-2,3-dihydropyridine-1-carboxylate
CID 163224048
(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
CID 162686931
N-(3-chloro-2-methoxyphenyl)-4-[(3-methoxy-4-pyridinyl)methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 163224436
N-(3-chloro-2-methylphenyl)-4-[[3-[(5,5-dimethyl-1,4-dioxan-2-yl)methoxy]-4-pyridinyl]methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 156870081
N-(3-chloro-2-ethylphenyl)-4-[[3-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-pyridinyl]methylamino]-2-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 167379674
N-(3-chloro-2-methoxyphenyl)-4-[[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-methylamino]-3-methyl-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 166773307
(7R)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 156870279
1-[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 61268338
N-(2-chloro-3-methylphenyl)-4-[[3-[(3,3-dimethyloxetan-2-yl)methoxy]-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
CID 155241196

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide (CID 167379673) is N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide is COc1ccc(CN2C(=O)C(C(=S)Nc3cccc(Cl)c3OC)=C(NCc3ccncc3OC[C@@H]3CCCO3)C3CCCC32)c(OC)c1.
What is the InChIKey of N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is MRWSVJUVOKSYRA-OIOREYSGSA-N. The full InChI is InChI=1S/C36H41ClN4O6S/c1-43-24-13-12-23(30(17-24)44-2)20-41-29-11-4-8-26(29)33(32(36(41)42)35(48)40-28-10-5-9-27(37)34(28)45-3)39-18-22-14-15-38-19-31(22)47-21-25-7-6-16-46-25/h5,9-10,12-15,17,19,25-26,29,39H,4,6-8,11,16,18,20-21H2,1-3H3,(H,40,48)/t25-,26?,29?/m0/s1.
What are the key properties of N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 693.27 g/mol, XLogP of 6.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]methylamino]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 167379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).