N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide

C29H29ClN4O3 — CID 137443661

IUPACN-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide
SMILESCC[C@H](N)CN(C)C(=O)c1c(-c2cc(C)cc(Cl)c2)cnc2ccc(-c3cc(O)cc(C(N)=O)c3)cc12
InChIInChI=1S/C29H29ClN4O3/c1-4-22(31)15-34(3)29(37)27-24-13-17(18-9-20(28(32)36)12-23(35)11-18)5-6-26(24)33-14-25(27)19-7-16(2)8-21(30)10-19/h5-14,22,35H,4,15,31H2,1-3H3,(H2,32,36)/t22-/m0/s1
InChIKeyRSSJMBYERCZWET-QFIPXVFZSA-N
MW517.03 g/mol
LogP5.14
Rot. Bonds7

About N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide

N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide (PubChem CID 137443661) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide
PubChem CID137443661
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC NameN-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide
SMILESCC[C@H](N)CN(C)C(=O)c1c(-c2cc(C)cc(Cl)c2)cnc2ccc(-c3cc(O)cc(C(N)=O)c3)cc12
InChIInChI=1S/C29H29ClN4O3/c1-4-22(31)15-34(3)29(37)27-24-13-17(18-9-20(28(32)36)12-23(35)11-18)5-6-26(24)33-14-25(27)19-7-16(2)8-21(30)10-19/h5-14,22,35H,4,15,31H2,1-3H3,(H2,32,36)/t22-/m0/s1
InChIKeyRSSJMBYERCZWET-QFIPXVFZSA-N
XLogP5.14
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide (CID 137443661) is N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide is CC[C@H](N)CN(C)C(=O)c1c(-c2cc(C)cc(Cl)c2)cnc2ccc(-c3cc(O)cc(C(N)=O)c3)cc12.
What is the InChIKey of N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide?
The InChIKey is RSSJMBYERCZWET-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-4-22(31)15-34(3)29(37)27-24-13-17(18-9-20(28(32)36)12-23(35)11-18)5-6-26(24)33-14-25(27)19-7-16(2)8-21(30)10-19/h5-14,22,35H,4,15,31H2,1-3H3,(H2,32,36)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide?
N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-aminobutyl]-6-(3-carbamoyl-5-hydroxyphenyl)-3-(3-chloro-5-methylphenyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 137443661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).