methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

C32H39ClN4O4 — CID 25054608

IUPACmethyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN)nc3)C2)c1
InChIInChI=1S/C32H39ClN4O4/c1-3-22-8-4-9-23(18-22)29-27(11-5-12-28(29)33)32(40,15-7-16-35-31(39)41-2)25-10-6-17-37(21-25)30(38)24-13-14-26(19-34)36-20-24/h4-5,8-9,11-14,18,20,25,40H,3,6-7,10,15-17,19,21,34H2,1-2H3,(H,35,39)/t25-,32+/m1/s1
InChIKeyWFIXKDODSXETIS-GOXGLGGOSA-N
MW579.14 g/mol
LogP5.30
Rot. Bonds10

About methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 25054608) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
PubChem CID25054608
Molecular FormulaC32H39ClN4O4
Molecular Weight579.14 g/mol
Exact Mass578.27
IUPAC Namemethyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN)nc3)C2)c1
InChIInChI=1S/C32H39ClN4O4/c1-3-22-8-4-9-23(18-22)29-27(11-5-12-28(29)33)32(40,15-7-16-35-31(39)41-2)25-10-6-17-37(21-25)30(38)24-13-14-26(19-34)36-20-24/h4-5,8-9,11-14,18,20,25,40H,3,6-7,10,15-17,19,21,34H2,1-2H3,(H,35,39)/t25-,32+/m1/s1
InChIKeyWFIXKDODSXETIS-GOXGLGGOSA-N
XLogP5.30
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 55.30
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-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 25054608) is methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CN)nc3)C2)c1.
What is the InChIKey of methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?
The InChIKey is WFIXKDODSXETIS-GOXGLGGOSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c1-3-22-8-4-9-23(18-22)29-27(11-5-12-28(29)33)32(40,15-7-16-35-31(39)41-2)25-10-6-17-37(21-25)30(38)24-13-14-26(19-34)36-20-24/h4-5,8-9,11-14,18,20,25,40H,3,6-7,10,15-17,19,21,34H2,1-2H3,(H,35,39)/t25-,32+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?
methyl N-[(4S)-4-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 579.14 g/mol, XLogP of 5.30, 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-[(3R)-1-[6-(aminomethyl)pyridine-3-carbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 25054608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).