7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C30H38N4O2 — CID 139483848

IUPAC7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)CC32CC2)CC1
InChIInChI=1S/C30H38N4O2/c1-22(35)33-17-10-25(11-18-33)31-26-7-8-28-27(19-26)29(36)34(21-30(28)12-13-30)15-4-14-32-16-9-23-5-2-3-6-24(23)20-32/h2-3,5-8,19,25,31H,4,9-18,20-21H2,1H3
InChIKeyOOMILVVLOSKHGO-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.05
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 139483848) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID139483848
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)CC32CC2)CC1
InChIInChI=1S/C30H38N4O2/c1-22(35)33-17-10-25(11-18-33)31-26-7-8-28-27(19-26)29(36)34(21-30(28)12-13-30)15-4-14-32-16-9-23-5-2-3-6-24(23)20-32/h2-3,5-8,19,25,31H,4,9-18,20-21H2,1H3
InChIKeyOOMILVVLOSKHGO-UHFFFAOYSA-N
XLogP4.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one with MolForge

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Related Compounds

7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 155454407
5-[(1-acetylpiperidin-4-yl)amino]-9-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-8-one
CID 139483758
2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 139484038
7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 175513282
7-[(1-acetylpiperidin-4-yl)amino]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139468015
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
1-[4-[(1-deuteriospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-yl)amino]piperidin-1-yl]ethanone
CID 175720205
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)amino]piperidin-1-yl]ethanone
CID 4547632
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 166898141
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 139483848) is 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)CC32CC2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is OOMILVVLOSKHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-22(35)33-17-10-25(11-18-33)31-26-7-8-28-27(19-26)29(36)34(21-30(28)12-13-30)15-4-14-32-16-9-23-5-2-3-6-24(23)20-32/h2-3,5-8,19,25,31H,4,9-18,20-21H2,1H3.
What are the key properties of 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 486.66 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)amino]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 139483848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).