4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one

C23H35N5O — CID 137298793

IUPAC4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)CCN1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C23H35N5O/c1-18(2)10-14-27-15-11-23(12-16-27)21(25-19-7-4-3-5-8-19)26-22(29)28(23)20-9-6-13-24-17-20/h6,9,13,17-19H,3-5,7-8,10-12,14-16H2,1-2H3,(H,25,26,29)
InChIKeyQRSNBHLAIMBBDN-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.22
Rot. Bonds5

About 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 137298793) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID137298793
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCC(C)CCN1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C23H35N5O/c1-18(2)10-14-27-15-11-23(12-16-27)21(25-19-7-4-3-5-8-19)26-22(29)28(23)20-9-6-13-24-17-20/h6,9,13,17-19H,3-5,7-8,10-12,14-16H2,1-2H3,(H,25,26,29)
InChIKeyQRSNBHLAIMBBDN-UHFFFAOYSA-N
XLogP4.22
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 137298793) is 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one is CC(C)CCN1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1.
What is the InChIKey of 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is QRSNBHLAIMBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-18(2)10-14-27-15-11-23(12-16-27)21(25-19-7-4-3-5-8-19)26-22(29)28(23)20-9-6-13-24-17-20/h6,9,13,17-19H,3-5,7-8,10-12,14-16H2,1-2H3,(H,25,26,29).
What are the key properties of 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 397.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).