methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

C35H39ClN4O4 — CID 59404789

IUPACmethyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)cc1
InChIInChI=1S/C35H39ClN4O4/c1-37-21-24-13-15-25(16-14-24)33(41)40-19-6-9-28(23-40)35(43,17-7-18-38-34(42)44-2)29-10-5-11-30(36)32(29)27-20-26-8-3-4-12-31(26)39-22-27/h3-5,8,10-16,20,22,28,37,43H,6-7,9,17-19,21,23H2,1-2H3,(H,38,42)/t28-,35+/m1/s1
InChIKeyOTWSFPSIGZJXRH-CVYDZTKKSA-N
MW615.17 g/mol
LogP6.15
Rot. Bonds10

About methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 59404789) has the molecular formula C35H39ClN4O4 and a molecular weight of 615.17 g/mol. Its IUPAC name is methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
PubChem CID59404789
Molecular FormulaC35H39ClN4O4
Molecular Weight615.17 g/mol
Exact Mass614.27
IUPAC Namemethyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)cc1
InChIInChI=1S/C35H39ClN4O4/c1-37-21-24-13-15-25(16-14-24)33(41)40-19-6-9-28(23-40)35(43,17-7-18-38-34(42)44-2)29-10-5-11-30(36)32(29)27-20-26-8-3-4-12-31(26)39-22-27/h3-5,8,10-16,20,22,28,37,43H,6-7,9,17-19,21,23H2,1-2H3,(H,38,42)/t28-,35+/m1/s1
InChIKeyOTWSFPSIGZJXRH-CVYDZTKKSA-N
XLogP6.15
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.17
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 59404789) is methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)cc1.
What is the InChIKey of methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is OTWSFPSIGZJXRH-CVYDZTKKSA-N. The full InChI is InChI=1S/C35H39ClN4O4/c1-37-21-24-13-15-25(16-14-24)33(41)40-19-6-9-28(23-40)35(43,17-7-18-38-34(42)44-2)29-10-5-11-30(36)32(29)27-20-26-8-3-4-12-31(26)39-22-27/h3-5,8,10-16,20,22,28,37,43H,6-7,9,17-19,21,23H2,1-2H3,(H,38,42)/t28-,35+/m1/s1.
What are the key properties of methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 615.17 g/mol, XLogP of 6.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59404789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).