N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide

C29H29N2OPS — CID 143429029

IUPACN-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
SMILESCSCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1cccc(P)c1)C1CC1
InChIInChI=1S/C29H29N2OPS/c1-34-17-16-24-26(29(32)31-27(20-14-15-20)21-10-7-11-22(33)18-21)23-12-5-6-13-25(23)30-28(24)19-8-3-2-4-9-19/h2-13,18,20,27H,14-17,33H2,1H3,(H,31,32)
InChIKeyGEELMXKGAWYSPS-UHFFFAOYSA-N
MW484.61 g/mol
LogP6.19
Rot. Bonds8

About N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide

N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide (PubChem CID 143429029) has the molecular formula C29H29N2OPS and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
PubChem CID143429029
Molecular FormulaC29H29N2OPS
Molecular Weight484.61 g/mol
Exact Mass484.17
IUPAC NameN-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
SMILESCSCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1cccc(P)c1)C1CC1
InChIInChI=1S/C29H29N2OPS/c1-34-17-16-24-26(29(32)31-27(20-14-15-20)21-10-7-11-22(33)18-21)23-12-5-6-13-25(23)30-28(24)19-8-3-2-4-9-19/h2-13,18,20,27H,14-17,33H2,1H3,(H,31,32)
InChIKeyGEELMXKGAWYSPS-UHFFFAOYSA-N
XLogP6.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
CID 70326634
3-amino-N-[cyclopropyl(phenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 52942335
3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 11712984
3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 154178448
N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
CID 142998832
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
CID 15604882
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
CID 44529466
N-benzyl-3-(methylsulfanylmethyl)-2-phenylquinoline-4-carboxamide;ethane
CID 143429008
3-ethyl-2-phenyl-N-(4-phenylbutan-2-yl)quinoline-4-carboxamide
CID 4282482
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952
6-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 166393903

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide (CID 143429029) is N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide is CSCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1cccc(P)c1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide?
The InChIKey is GEELMXKGAWYSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2OPS/c1-34-17-16-24-26(29(32)31-27(20-14-15-20)21-10-7-11-22(33)18-21)23-12-5-6-13-25(23)30-28(24)19-8-3-2-4-9-19/h2-13,18,20,27H,14-17,33H2,1H3,(H,31,32).
What are the key properties of N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide?
N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 143429029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).