2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one

C21H33N3O — CID 171475039

IUPAC2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(N2CCC3(CC2)CCN(C2CCNCC2)CC3)C=CCC1=O
InChIInChI=1S/C21H33N3O/c1-17-19(3-2-4-20(17)25)24-15-9-21(10-16-24)7-13-23(14-8-21)18-5-11-22-12-6-18/h2-3,18,22H,4-16H2,1H3
InChIKeyRVPAZZWJRJHEMA-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.72
Rot. Bonds2

About 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one

2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one (PubChem CID 171475039) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one
PubChem CID171475039
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(N2CCC3(CC2)CCN(C2CCNCC2)CC3)C=CCC1=O
InChIInChI=1S/C21H33N3O/c1-17-19(3-2-4-20(17)25)24-15-9-21(10-16-24)7-13-23(14-8-21)18-5-11-22-12-6-18/h2-3,18,22H,4-16H2,1H3
InChIKeyRVPAZZWJRJHEMA-UHFFFAOYSA-N
XLogP2.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-[methyl-[(1-piperidin-4-ylpiperidin-4-yl)methyl]amino]cyclohexa-2,4-dien-1-one
CID 171475026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one (CID 171475039) is 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one is CC1=C(N2CCC3(CC2)CCN(C2CCNCC2)CC3)C=CCC1=O.
What is the InChIKey of 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is RVPAZZWJRJHEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-19(3-2-4-20(17)25)24-15-9-21(10-16-24)7-13-23(14-8-21)18-5-11-22-12-6-18/h2-3,18,22H,4-16H2,1H3.
What are the key properties of 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one?
2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 343.52 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(9-piperidin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171475039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).