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

C29H38N4O3S — CID 175513282

IUPAC7-[(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
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4sccc4C2)CC32CCC2)CC1
InChIInChI=1S/C29H38N4O3S/c1-20(34)32-12-5-22(6-13-32)30-23-3-4-26-25(15-23)28(36)33(19-29(26)9-2-10-29)18-24(35)17-31-11-7-27-21(16-31)8-14-37-27/h3-4,8,14-15,22,24,30,35H,2,5-7,9-13,16-19H2,1H3
InChIKeyXCCMPIKZUUPMDL-UHFFFAOYSA-N
MW522.72 g/mol
LogP3.47
Rot. Bonds6

About 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

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 (PubChem CID 175513282) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID175513282
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
IUPAC Name7-[(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
SMILESCC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4sccc4C2)CC32CCC2)CC1
InChIInChI=1S/C29H38N4O3S/c1-20(34)32-12-5-22(6-13-32)30-23-3-4-26-25(15-23)28(36)33(19-29(26)9-2-10-29)18-24(35)17-31-11-7-27-21(16-31)8-14-37-27/h3-4,8,14-15,22,24,30,35H,2,5-7,9-13,16-19H2,1H3
InChIKeyXCCMPIKZUUPMDL-UHFFFAOYSA-N
XLogP3.47
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 139483848
7-bromo-2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 165391608
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-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
7-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopentane]-1-one
CID 155454359
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
7-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-2,6-naphthyridine-4,1'-cyclopropane]-1-one
CID 175340157
N-[4-[(2R)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 36946736
N-(1-acetylpiperidin-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 138994042
(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-hydroxy-5-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylpentan-1-one
CID 161377298

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CC(O)CN2CCc4sccc4C2)CC32CCC2)CC1.
What is the InChIKey of 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?
The InChIKey is XCCMPIKZUUPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-20(34)32-12-5-22(6-13-32)30-23-3-4-26-25(15-23)28(36)33(19-29(26)9-2-10-29)18-24(35)17-31-11-7-27-21(16-31)8-14-37-27/h3-4,8,14-15,22,24,30,35H,2,5-7,9-13,16-19H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 522.72 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175513282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).