N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C35H44N4O3 — CID 166040188

IUPACN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(OCc3ccccc3)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C35H44N4O3/c1-35(2,3)27-16-18-29(19-17-27)39(34(41)31-21-30(23-37-31)42-24-25-11-6-4-7-12-25)32(26-13-10-20-36-22-26)33(40)38-28-14-8-5-9-15-28/h4,6-7,10-13,16-20,22,28,30-32,37H,5,8-9,14-15,21,23-24H2,1-3H3,(H,38,40)
InChIKeyNNWNFJYEKJSZCV-UHFFFAOYSA-N
MW568.76 g/mol
LogP5.85
Rot. Bonds9

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 166040188) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID166040188
Molecular FormulaC35H44N4O3
Molecular Weight568.76 g/mol
Exact Mass568.34
IUPAC NameN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(OCc3ccccc3)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C35H44N4O3/c1-35(2,3)27-16-18-29(19-17-27)39(34(41)31-21-30(23-37-31)42-24-25-11-6-4-7-12-25)32(26-13-10-20-36-22-26)33(40)38-28-14-8-5-9-15-28/h4,6-7,10-13,16-20,22,28,30-32,37H,5,8-9,14-15,21,23-24H2,1-3H3,(H,38,40)
InChIKeyNNWNFJYEKJSZCV-UHFFFAOYSA-N
XLogP5.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 166040708
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-methoxypyrrolidine-2-carboxamide
CID 166041090
(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide
CID 166040967
N-(4-tert-butylphenyl)-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893200
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 156892986
N-(4-tert-butylphenyl)-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156893435
N-(4-tert-butylphenyl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 156907379
N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-3-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894331
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 166040188) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(OCc3ccccc3)CN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is NNWNFJYEKJSZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-35(2,3)27-16-18-29(19-17-27)39(34(41)31-21-30(23-37-31)42-24-25-11-6-4-7-12-25)32(26-13-10-20-36-22-26)33(40)38-28-14-8-5-9-15-28/h4,6-7,10-13,16-20,22,28,30-32,37H,5,8-9,14-15,21,23-24H2,1-3H3,(H,38,40).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).