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

C31H42N4O2 — CID 58111858

IUPAC2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1
InChIInChI=1S/C31H42N4O2/c1-22(32-2)29(36)20-27(24-10-4-3-5-11-24)31(37)35-17-8-13-28(35)25-14-16-33-30(19-25)34-18-15-23-9-6-7-12-26(23)21-34/h6-7,9,12,14,16,19,22,24,27-28,32H,3-5,8,10-11,13,15,17-18,20-21H2,1-2H3
InChIKeyDTXXVZZYQXYGTL-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.07
Rot. Bonds8

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

2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 58111858) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

Compound Name2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
PubChem CID58111858
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
SMILESCNC(C)C(=O)CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1
InChIInChI=1S/C31H42N4O2/c1-22(32-2)29(36)20-27(24-10-4-3-5-11-24)31(37)35-17-8-13-28(35)25-14-16-33-30(19-25)34-18-15-23-9-6-7-12-26(23)21-34/h6-7,9,12,14,16,19,22,24,27-28,32H,3-5,8,10-11,13,15,17-18,20-21H2,1-2H3
InChIKeyDTXXVZZYQXYGTL-UHFFFAOYSA-N
XLogP5.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
CID 91595843
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(2-phenoxypyrimidin-4-yl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515441
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58515411
(2S,5S)-2-cyclohexyl-1-[(2S)-2-[5-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58191779
(2R,5S)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione
CID 58515438
(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-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 62638779
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The IUPAC name of 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) is 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.
What is the SMILES notation for 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The canonical SMILES for 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CNC(C)C(=O)CC(C(=O)N1CCCC1c1ccnc(N2CCc3ccccc3C2)c1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
The InChIKey is DTXXVZZYQXYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-22(32-2)29(36)20-27(24-10-4-3-5-11-24)31(37)35-17-8-13-28(35)25-14-16-33-30(19-25)34-18-15-23-9-6-7-12-26(23)21-34/h6-7,9,12,14,16,19,22,24,27-28,32H,3-5,8,10-11,13,15,17-18,20-21H2,1-2H3.
What are the key properties of 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 502.70 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 58111858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).