1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C24H40N4O — CID 45188890

IUPAC1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C24H40N4O/c1-19-22(20(2)26(3)25-19)10-11-23(29)28-15-13-24(18-28)12-7-14-27(17-24)16-21-8-5-4-6-9-21/h21H,4-18H2,1-3H3
InChIKeyNYBDCEWUCXHPMD-UHFFFAOYSA-N
MW400.61 g/mol
LogP3.86
Rot. Bonds5

About 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 45188890) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID45188890
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC Name1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCN(CC3CCCCC3)C2)C1
InChIInChI=1S/C24H40N4O/c1-19-22(20(2)26(3)25-19)10-11-23(29)28-15-13-24(18-28)12-7-14-27(17-24)16-21-8-5-4-6-9-21/h21H,4-18H2,1-3H3
InChIKeyNYBDCEWUCXHPMD-UHFFFAOYSA-N
XLogP3.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 45188890) is 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCN(CC3CCCCC3)C2)C1.
What is the InChIKey of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is NYBDCEWUCXHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O/c1-19-22(20(2)26(3)25-19)10-11-23(29)28-15-13-24(18-28)12-7-14-27(17-24)16-21-8-5-4-6-9-21/h21H,4-18H2,1-3H3.
What are the key properties of 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 400.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 45188890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).