[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate

C31H36N4O3 — CID 134208457

IUPAC[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C31H36N4O3/c1-33-30(37)38-26-14-8-21(9-15-26)18-28(36)35-25-19-27(22-6-3-2-4-7-22)29(34-20-25)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,26H,5,8-9,14-18,32H2,1H3,(H,33,37)(H,35,36)
InChIKeyKMEAZFYAELXHNU-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.00
Rot. Bonds7

About [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate

[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate (PubChem CID 134208457) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate
PubChem CID134208457
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C31H36N4O3/c1-33-30(37)38-26-14-8-21(9-15-26)18-28(36)35-25-19-27(22-6-3-2-4-7-22)29(34-20-25)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,26H,5,8-9,14-18,32H2,1H3,(H,33,37)(H,35,36)
InChIKeyKMEAZFYAELXHNU-UHFFFAOYSA-N
XLogP6.00
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate with MolForge

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Related Compounds

[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
CID 134208423
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenyl-3-pyridinyl]-2-[4-(2-oxopropyl)cyclohexyl]acetamide
CID 149084920
N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
CID 141491061
[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438743
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid
CID 121439148
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439140
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438748
[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438771
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]acetamide;2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-amino-3,3-difluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]acetamide;2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenyl-3-pyridinyl]acetamide;N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclopropanecarboxamide;methyl N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate;methyl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate;methyl N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 159012935
N-[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
CID 121438772
1-[4-[(1S)-2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]piperidin-1-yl]cyclopropane-1-sulfinate
CID 155083542

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The IUPAC name of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate (CID 134208457) is [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate.
What is the SMILES notation for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The canonical SMILES for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate is CNC(=O)OC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The InChIKey is KMEAZFYAELXHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-33-30(37)38-26-14-8-21(9-15-26)18-28(36)35-25-19-27(22-6-3-2-4-7-22)29(34-20-25)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,26H,5,8-9,14-18,32H2,1H3,(H,33,37)(H,35,36).
What are the key properties of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate?
[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate has a molecular weight of 512.65 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 134208457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).