1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C23H38N4O — CID 45188124

IUPAC1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC3(CCCN(CCC4CCCCC4)C3)C2)n1
InChIInChI=1S/C23H38N4O/c1-20-8-15-27(24-20)16-10-22(28)26-17-12-23(19-26)11-5-13-25(18-23)14-9-21-6-3-2-4-7-21/h8,15,21H,2-7,9-14,16-19H2,1H3
InChIKeyCVHPEUAFVXDSOL-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.87
Rot. Bonds6

About 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 45188124) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID45188124
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC3(CCCN(CCC4CCCCC4)C3)C2)n1
InChIInChI=1S/C23H38N4O/c1-20-8-15-27(24-20)16-10-22(28)26-17-12-23(19-26)11-5-13-25(18-23)14-9-21-6-3-2-4-7-21/h8,15,21H,2-7,9-14,16-19H2,1H3
InChIKeyCVHPEUAFVXDSOL-UHFFFAOYSA-N
XLogP3.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 45188124) is 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CCC3(CCCN(CCC4CCCCC4)C3)C2)n1.
What is the InChIKey of 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is CVHPEUAFVXDSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-20-8-15-27(24-20)16-10-22(28)26-17-12-23(19-26)11-5-13-25(18-23)14-9-21-6-3-2-4-7-21/h8,15,21H,2-7,9-14,16-19H2,1H3.
What are the key properties of 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 386.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 45188124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).