N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide

C29H29N3O3S — CID 44570980

IUPACN-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide
SMILESCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1)S(C)(=O)=O
InChIInChI=1S/C29H29N3O3S/c1-32(36(2,34)35)19-24-26(29(33)31-27(22-17-18-22)20-11-5-3-6-12-20)23-15-9-10-16-25(23)30-28(24)21-13-7-4-8-14-21/h3-16,22,27H,17-19H2,1-2H3,(H,31,33)/t27-/m1/s1
InChIKeyYTXUTYGRBYCUIL-HHHXNRCGSA-N
MW499.64 g/mol
LogP5.17
Rot. Bonds8

About N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide

N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 44570980) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID44570980
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC NameN-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide
SMILESCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1)S(C)(=O)=O
InChIInChI=1S/C29H29N3O3S/c1-32(36(2,34)35)19-24-26(29(33)31-27(22-17-18-22)20-11-5-3-6-12-20)23-15-9-10-16-25(23)30-28(24)21-13-7-4-8-14-21/h3-16,22,27H,17-19H2,1-2H3,(H,31,33)/t27-/m1/s1
InChIKeyYTXUTYGRBYCUIL-HHHXNRCGSA-N
XLogP5.17
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pavinetant
CID 23649245
SB 222200
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Gsk 172981
CID 25195091
SB 414240
CID 9806459
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N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
CID 9830361
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 9872857
3-(4-Morpholin-4-yl-piperidin-1-ylmethyl)-2-phenyl-quinoline-4-carboxylic acid (1-cyclohexyl-ethyl)-amide
CID 10370066

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide (CID 44570980) is N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide is CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1)S(C)(=O)=O.
What is the InChIKey of N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is YTXUTYGRBYCUIL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-32(36(2,34)35)19-24-26(29(33)31-27(22-17-18-22)20-11-5-3-6-12-20)23-15-9-10-16-25(23)30-28(24)21-13-7-4-8-14-21/h3-16,22,27H,17-19H2,1-2H3,(H,31,33)/t27-/m1/s1.
What are the key properties of N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide?
N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl(phenyl)methyl]-3-[[methyl(methylsulfonyl)amino]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 44570980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).