(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide

C29H41N3O3S — CID 158590540

IUPAC(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(CC2CCC(C)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H41N3O3S/c1-5-36(34,35)26-12-10-22(11-13-26)17-31-29(33)25-16-24-14-15-32(19-23-8-6-21(4)7-9-23)28(20(2)3)27(24)30-18-25/h10-13,16,18,20-21,23,28H,5-9,14-15,17,19H2,1-4H3,(H,31,33)/t21?,23?,28-/m0/s1
InChIKeyCLMISPHPHUGRIK-QZDZRYIRSA-N
MW511.73 g/mol
LogP5.19
Rot. Bonds8

About (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide

(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide (PubChem CID 158590540) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
PubChem CID158590540
Molecular FormulaC29H41N3O3S
Molecular Weight511.73 g/mol
Exact Mass511.29
IUPAC Name(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(CC2CCC(C)CC2)[C@H]3C(C)C)cc1
InChIInChI=1S/C29H41N3O3S/c1-5-36(34,35)26-12-10-22(11-13-26)17-31-29(33)25-16-24-14-15-32(19-23-8-6-21(4)7-9-23)28(20(2)3)27(24)30-18-25/h10-13,16,18,20-21,23,28H,5-9,14-15,17,19H2,1-4H3,(H,31,33)/t21?,23?,28-/m0/s1
InChIKeyCLMISPHPHUGRIK-QZDZRYIRSA-N
XLogP5.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide with MolForge

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Related Compounds

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
methyl 4-[[(1S)-6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylate
CID 152574951
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308108
6-[(4-ethoxycyclohexyl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 126707952
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282304
ethyl 2-[6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
CID 153327514
(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrofuro[2,3-c]pyrrole-2-carboxamide
CID 167702196
(7S)-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158460635
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide
CID 165026960
(7R)-N-[2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290667
(1S)-2-[(4-cyanophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 146193493

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The IUPAC name of (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide (CID 158590540) is (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CCN(CC2CCC(C)CC2)[C@H]3C(C)C)cc1.
What is the InChIKey of (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
The InChIKey is CLMISPHPHUGRIK-QZDZRYIRSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-5-36(34,35)26-12-10-22(11-13-26)17-31-29(33)25-16-24-14-15-32(19-23-8-6-21(4)7-9-23)28(20(2)3)27(24)30-18-25/h10-13,16,18,20-21,23,28H,5-9,14-15,17,19H2,1-4H3,(H,31,33)/t21?,23?,28-/m0/s1.
What are the key properties of (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide?
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide has a molecular weight of 511.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 158590540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).