methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate

C30H36ClN5O4 — CID 25057195

IUPACmethyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCNc1ncc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cccc(C)c3)C2)cn1
InChIInChI=1S/C30H36ClN5O4/c1-20-8-4-9-21(16-20)26-24(11-5-12-25(26)31)30(39,13-7-14-33-29(38)40-3)23-10-6-15-36(19-23)27(37)22-17-34-28(32-2)35-18-22/h4-5,8-9,11-12,16-18,23,39H,6-7,10,13-15,19H2,1-3H3,(H,33,38)(H,32,34,35)/t23-,30+/m1/s1
InChIKeyGJXBIGHOOJCLNY-DJUQAAIZSA-N
MW566.10 g/mol
LogP5.02
Rot. Bonds9

About methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25057195) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate
PubChem CID25057195
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Namemethyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate
SMILESCNc1ncc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cccc(C)c3)C2)cn1
InChIInChI=1S/C30H36ClN5O4/c1-20-8-4-9-21(16-20)26-24(11-5-12-25(26)31)30(39,13-7-14-33-29(38)40-3)23-10-6-15-36(19-23)27(37)22-17-34-28(32-2)35-18-22/h4-5,8-9,11-12,16-18,23,39H,6-7,10,13-15,19H2,1-3H3,(H,33,38)(H,32,34,35)/t23-,30+/m1/s1
InChIKeyGJXBIGHOOJCLNY-DJUQAAIZSA-N
XLogP5.02
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
CID 25174305
US8609678, 2-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide [181]
CID 87356303
[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamic acid
CID 68412095
[4-[3-Chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamic acid
CID 68414920
methyl N-[4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate
CID 74422782
Tert-butyl 7-[5-(benzylcarbamoyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 118313608
4-(4-Chlorophenyl)-1-[(2-methoxypyrimidin-5-yl)carbonyl]piperidin-4-ol
CID 119068208

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate (CID 25057195) is methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate is CNc1ncc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c3cccc(Cl)c3-c3cccc(C)c3)C2)cn1.
What is the InChIKey of methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is GJXBIGHOOJCLNY-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-20-8-4-9-21(16-20)26-24(11-5-12-25(26)31)30(39,13-7-14-33-29(38)40-3)23-10-6-15-36(19-23)27(37)22-17-34-28(32-2)35-18-22/h4-5,8-9,11-12,16-18,23,39H,6-7,10,13-15,19H2,1-3H3,(H,33,38)(H,32,34,35)/t23-,30+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 566.10 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).