4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide

C30H41N5O2 — CID 91595843

IUPAC4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
SMILESCNC(CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C30H41N5O2/c1-32-26(29(31)36)19-25(22-9-3-2-4-10-22)30(37)35-16-7-12-27(35)23-13-15-33-28(18-23)34-17-14-21-8-5-6-11-24(21)20-34/h5-6,8,11,13,15,18,22,25-27,32H,2-4,7,9-10,12,14,16-17,19-20H2,1H3,(H2,31,36)
InChIKeyPKQTZNPVDYMJIK-UHFFFAOYSA-N
MW503.69 g/mol
LogP3.97
Rot. Bonds8

About 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide

4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide (PubChem CID 91595843) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
PubChem CID91595843
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
SMILESCNC(CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C30H41N5O2/c1-32-26(29(31)36)19-25(22-9-3-2-4-10-22)30(37)35-16-7-12-27(35)23-13-15-33-28(18-23)34-17-14-21-8-5-6-11-24(21)20-34/h5-6,8,11,13,15,18,22,25-27,32H,2-4,7,9-10,12,14,16-17,19-20H2,1H3,(H2,31,36)
InChIKeyPKQTZNPVDYMJIK-UHFFFAOYSA-N
XLogP3.97
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
4-cyclohexyl-5-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
CID 90911852
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560204
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560245
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
CID 140560210
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
(2S)-N-[(2S)-1-[(2S)-2-[2-(6-fluoro-2,3-dihydroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 66890392
N-cycloheptyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
CID 109121742

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?
The IUPAC name of 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide (CID 91595843) is 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide.
What is the SMILES notation for 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?
The canonical SMILES for 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide is CNC(CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1)C(N)=O.
What is the InChIKey of 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?
The InChIKey is PKQTZNPVDYMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-32-26(29(31)36)19-25(22-9-3-2-4-10-22)30(37)35-16-7-12-27(35)23-13-15-33-28(18-23)34-17-14-21-8-5-6-11-24(21)20-34/h5-6,8,11,13,15,18,22,25-27,32H,2-4,7,9-10,12,14,16-17,19-20H2,1H3,(H2,31,36).
What are the key properties of 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide?
4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide has a molecular weight of 503.69 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide is sourced from PubChem (CID 91595843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).