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

C30H38N4O2 — CID 139483758

IUPAC5-[(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
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)C2CC3C2)CC1
InChIInChI=1S/C30H38N4O2/c1-21(35)33-15-10-25(11-16-33)31-26-7-8-28-24-17-27(18-24)34(30(36)29(28)19-26)13-4-12-32-14-9-22-5-2-3-6-23(22)20-32/h2-3,5-8,19,24-25,27,31H,4,9-18,20H2,1H3
InChIKeyHGAHJIWMWRMQSQ-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 139483758) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID139483758
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name5-[(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
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)C2CC3C2)CC1
InChIInChI=1S/C30H38N4O2/c1-21(35)33-15-10-25(11-16-33)31-26-7-8-28-24-17-27(18-24)34(30(36)29(28)19-26)13-4-12-32-14-9-22-5-2-3-6-23(22)20-32/h2-3,5-8,19,24-25,27,31H,4,9-18,20H2,1H3
InChIKeyHGAHJIWMWRMQSQ-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide
CID 90245998
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
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
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)amino]piperidin-1-yl]ethanone
CID 4547632
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[9-(3,4-dihydro-1H-isoquinolin-2-yl)nonyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxamide
CID 100921494
ethane;1-[4-(3-methylanilino)piperidin-1-yl]ethanone
CID 144655325
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCCN2CCc4ccccc4C2)C2CC3C2)CC1.
What is the InChIKey of 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?
The InChIKey is HGAHJIWMWRMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-21(35)33-15-10-25(11-16-33)31-26-7-8-28-24-17-27(18-24)34(30(36)29(28)19-26)13-4-12-32-14-9-22-5-2-3-6-23(22)20-32/h2-3,5-8,19,24-25,27,31H,4,9-18,20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 486.66 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139483758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).