6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one

C26H41N5O3 — CID 153332336

IUPAC6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one
SMILESCC/N=C/c1c(N)ncn(CC2(O)CCN(C(=O)CCC3CCCCC3)CC23CCCC3)c1=O
InChIInChI=1S/C26H41N5O3/c1-2-28-16-21-23(27)29-19-31(24(21)33)18-26(34)14-15-30(17-25(26)12-6-7-13-25)22(32)11-10-20-8-4-3-5-9-20/h16,19-20,34H,2-15,17-18,27H2,1H3/b28-16+
InChIKeySDPXMHDOGMGLTA-LQKURTRISA-N
MW471.65 g/mol
LogP3.15
Rot. Bonds7

About 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one

6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one (PubChem CID 153332336) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one
PubChem CID153332336
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one
SMILESCC/N=C/c1c(N)ncn(CC2(O)CCN(C(=O)CCC3CCCCC3)CC23CCCC3)c1=O
InChIInChI=1S/C26H41N5O3/c1-2-28-16-21-23(27)29-19-31(24(21)33)18-26(34)14-15-30(17-25(26)12-6-7-13-25)22(32)11-10-20-8-4-3-5-9-20/h16,19-20,34H,2-15,17-18,27H2,1H3/b28-16+
InChIKeySDPXMHDOGMGLTA-LQKURTRISA-N
XLogP3.15
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one?
The IUPAC name of 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one (CID 153332336) is 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one?
The canonical SMILES for 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one is CC/N=C/c1c(N)ncn(CC2(O)CCN(C(=O)CCC3CCCCC3)CC23CCCC3)c1=O.
What is the InChIKey of 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one?
The InChIKey is SDPXMHDOGMGLTA-LQKURTRISA-N. The full InChI is InChI=1S/C26H41N5O3/c1-2-28-16-21-23(27)29-19-31(24(21)33)18-26(34)14-15-30(17-25(26)12-6-7-13-25)22(32)11-10-20-8-4-3-5-9-20/h16,19-20,34H,2-15,17-18,27H2,1H3/b28-16+.
What are the key properties of 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one?
6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one has a molecular weight of 471.65 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[[7-(3-cyclohexylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-5-(ethyliminomethyl)pyrimidin-4-one is sourced from PubChem (CID 153332336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).