(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

C29H41N3O4S — CID 121308111

IUPAC(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C29H41N3O4S/c1-5-37(35,36)24-11-13-26(30-15-24)27(18-33)31-29(34)22-10-12-25-23(14-22)17-32(28(25)19(2)3)16-21-8-6-20(4)7-9-21/h10-15,19-21,27-28,33H,5-9,16-18H2,1-4H3,(H,31,34)/t20?,21?,27-,28-/m0/s1
InChIKeyYAPYEDPAVPDKRM-CWWNYQFUSA-N
MW527.73 g/mol
LogP4.68
Rot. Bonds9

About (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121308111) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
PubChem CID121308111
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Name(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1
InChIInChI=1S/C29H41N3O4S/c1-5-37(35,36)24-11-13-26(30-15-24)27(18-33)31-29(34)22-10-12-25-23(14-22)17-32(28(25)19(2)3)16-21-8-6-20(4)7-9-21/h10-15,19-21,27-28,33H,5-9,16-18H2,1-4H3,(H,31,34)/t20?,21?,27-,28-/m0/s1
InChIKeyYAPYEDPAVPDKRM-CWWNYQFUSA-N
XLogP4.68
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (CID 121308111) is (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)CN(CC2CCC(C)CC2)[C@H]3C(C)C)nc1.
What is the InChIKey of (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is YAPYEDPAVPDKRM-CWWNYQFUSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-5-37(35,36)24-11-13-26(30-15-24)27(18-33)31-29(34)22-10-12-25-23(14-22)17-32(28(25)19(2)3)16-21-8-6-20(4)7-9-21/h10-15,19-21,27-28,33H,5-9,16-18H2,1-4H3,(H,31,34)/t20?,21?,27-,28-/m0/s1.
What are the key properties of (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
(1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121308111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).