4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one

C20H31N3O — CID 122605908

IUPAC4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one
SMILESO=C1CN(CC2=CC=CCC2)C2(CCN(C3CCCCC3)CC2)N1
InChIInChI=1S/C20H31N3O/c24-19-16-23(15-17-7-3-1-4-8-17)20(21-19)11-13-22(14-12-20)18-9-5-2-6-10-18/h1,3,7,18H,2,4-6,8-16H2,(H,21,24)
InChIKeyFJGKCEQRXDBZQB-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.82
Rot. Bonds3

About 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one

4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one (PubChem CID 122605908) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one
PubChem CID122605908
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one
SMILESO=C1CN(CC2=CC=CCC2)C2(CCN(C3CCCCC3)CC2)N1
InChIInChI=1S/C20H31N3O/c24-19-16-23(15-17-7-3-1-4-8-17)20(21-19)11-13-22(14-12-20)18-9-5-2-6-10-18/h1,3,7,18H,2,4-6,8-16H2,(H,21,24)
InChIKeyFJGKCEQRXDBZQB-UHFFFAOYSA-N
XLogP2.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one (CID 122605908) is 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one is O=C1CN(CC2=CC=CCC2)C2(CCN(C3CCCCC3)CC2)N1.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one?
The InChIKey is FJGKCEQRXDBZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c24-19-16-23(15-17-7-3-1-4-8-17)20(21-19)11-13-22(14-12-20)18-9-5-2-6-10-18/h1,3,7,18H,2,4-6,8-16H2,(H,21,24).
What are the key properties of 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one?
4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one has a molecular weight of 329.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-ylmethyl)-8-cyclohexyl-1,4,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 122605908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).