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

C33H41ClN4O4 — CID 59332938

IUPACmethyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)nc3)C2)c1
InChIInChI=1S/C33H41ClN4O4/c1-4-23-9-5-10-24(19-23)30-28(12-6-13-29(30)34)33(41,16-8-17-36-32(40)42-3)26-11-7-18-38(22-26)31(39)25-14-15-27(21-35-2)37-20-25/h5-6,9-10,12-15,19-20,26,35,41H,4,7-8,11,16-18,21-22H2,1-3H3,(H,36,40)/t26-,33+/m1/s1
InChIKeyQVZUSUSOLUKNQE-NYFMKLKXSA-N
MW593.17 g/mol
LogP5.56
Rot. Bonds11

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

methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate (PubChem CID 59332938) has the molecular formula C33H41ClN4O4 and a molecular weight of 593.17 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate
PubChem CID59332938
Molecular FormulaC33H41ClN4O4
Molecular Weight593.17 g/mol
Exact Mass592.28
IUPAC Namemethyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)nc3)C2)c1
InChIInChI=1S/C33H41ClN4O4/c1-4-23-9-5-10-24(19-23)30-28(12-6-13-29(30)34)33(41,16-8-17-36-32(40)42-3)26-11-7-18-38(22-26)31(39)25-14-15-27(21-35-2)37-20-25/h5-6,9-10,12-15,19-20,26,35,41H,4,7-8,11,16-18,21-22H2,1-3H3,(H,36,40)/t26-,33+/m1/s1
InChIKeyQVZUSUSOLUKNQE-NYFMKLKXSA-N
XLogP5.56
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

(10R,14S)-5-amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
CID 90060514
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-4-pyridinyl]methyl]-2-methylbenzamide
CID 23108852
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-pyridinyl]methyl]-2-methylbenzamide
CID 57499786
methyl N-[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate
CID 59404791
[4-[1-[4-(Aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid
CID 68513635
[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid
CID 68514641
methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamate
CID 72275128
4-[[2-[5-(3-chloro-2-fluorophenyl)pyridine-3-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4,4a,5-tetrahydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 117601697
5-Amino-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-4-carboxylic acid
CID 123612699
2-Amino-5-[2-[1-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-methylhexyl]-4-pyridinyl]-4-formamidobenzoic acid
CID 126607142
5-[[2-Chloro-6-(trifluoromethyl)benzoyl]amino]-6-(2-fluorobenzenecarboximidoyl)pyridine-3-carboxylic acid;methyl acetate
CID 144572373
methyl N-[4-(3-chloro-2-quinolin-3-ylphenyl)-8-[[2-fluoro-4-(methylaminomethyl)benzoyl]-methylamino]-4-hydroxyoctyl]carbamate
CID 145490979

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate (CID 59332938) is methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)nc3)C2)c1.
What is the InChIKey of methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is QVZUSUSOLUKNQE-NYFMKLKXSA-N. The full InChI is InChI=1S/C33H41ClN4O4/c1-4-23-9-5-10-24(19-23)30-28(12-6-13-29(30)34)33(41,16-8-17-36-32(40)42-3)26-11-7-18-38(22-26)31(39)25-14-15-27(21-35-2)37-20-25/h5-6,9-10,12-15,19-20,26,35,41H,4,7-8,11,16-18,21-22H2,1-3H3,(H,36,40)/t26-,33+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 593.17 g/mol, XLogP of 5.56, 11 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-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[6-(methylaminomethyl)pyridine-3-carbonyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59332938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).