N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C31H40N4O2 — CID 58111971

IUPACN-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(C2=CCc3ccccc32)nc(C)n1)C1CCCCC1
InChIInChI=1S/C31H40N4O2/c1-4-20(2)30(36)34-29(23-12-6-5-7-13-23)31(37)35-18-10-15-28(35)27-19-26(32-21(3)33-27)25-17-16-22-11-8-9-14-24(22)25/h8-9,11,14,17,19-20,23,28-29H,4-7,10,12-13,15-16,18H2,1-3H3,(H,34,36)
InChIKeyJHSJAAPVGBWRBS-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.55
Rot. Bonds7

About N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58111971) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID58111971
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(C2=CCc3ccccc32)nc(C)n1)C1CCCCC1
InChIInChI=1S/C31H40N4O2/c1-4-20(2)30(36)34-29(23-12-6-5-7-13-23)31(37)35-18-10-15-28(35)27-19-26(32-21(3)33-27)25-17-16-22-11-8-9-14-24(22)25/h8-9,11,14,17,19-20,23,28-29H,4-7,10,12-13,15-16,18H2,1-3H3,(H,34,36)
InChIKeyJHSJAAPVGBWRBS-UHFFFAOYSA-N
XLogP5.55
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
CID 58111985
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide
CID 58111902
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111977
(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90051262
(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
CID 158895565
N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 58111916
N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111978
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237
N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111873
N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylpropanamide
CID 90084811

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58111971) is N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(C2=CCc3ccccc32)nc(C)n1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is JHSJAAPVGBWRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-4-20(2)30(36)34-29(23-12-6-5-7-13-23)31(37)35-18-10-15-28(35)27-19-26(32-21(3)33-27)25-17-16-22-11-8-9-14-24(22)25/h8-9,11,14,17,19-20,23,28-29H,4-7,10,12-13,15-16,18H2,1-3H3,(H,34,36).
What are the key properties of N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 500.69 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58111971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).