6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one

C25H29N3O — CID 21336467

IUPAC6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one
SMILESCc1nn(C)c2cc3c(cc12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C25H29N3O/c1-17-22-15-23-20(14-24(22)27(2)26-17)13-21(25(23)29)12-18-8-10-28(11-9-18)16-19-6-4-3-5-7-19/h3-7,14-15,18,21H,8-13,16H2,1-2H3
InChIKeyZMDOKXWBZZXERQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.54
Rot. Bonds4

About 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one

6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one (PubChem CID 21336467) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one.

Molecular Properties

Compound Name6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one
PubChem CID21336467
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one
SMILESCc1nn(C)c2cc3c(cc12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3
InChIInChI=1S/C25H29N3O/c1-17-22-15-23-20(14-24(22)27(2)26-17)13-21(25(23)29)12-18-8-10-28(11-9-18)16-19-6-4-3-5-7-19/h3-7,14-15,18,21H,8-13,16H2,1-2H3
InChIKeyZMDOKXWBZZXERQ-UHFFFAOYSA-N
XLogP4.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
CID 58173151
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392

Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one?
The IUPAC name of 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one (CID 21336467) is 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one.
What is the SMILES notation for 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one?
The canonical SMILES for 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one is Cc1nn(C)c2cc3c(cc12)C(=O)C(CC1CCN(Cc2ccccc2)CC1)C3.
What is the InChIKey of 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one?
The InChIKey is ZMDOKXWBZZXERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-17-22-15-23-20(14-24(22)27(2)26-17)13-21(25(23)29)12-18-8-10-28(11-9-18)16-19-6-4-3-5-7-19/h3-7,14-15,18,21H,8-13,16H2,1-2H3.
What are the key properties of 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one?
6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one has a molecular weight of 387.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one is sourced from PubChem (CID 21336467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).