3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one

C28H38N2O3 — CID 176681868

IUPAC3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCN(Cc2coc3ccccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C28H38N2O3/c1-21(17-22-9-3-2-4-10-22)27(32)29-15-16-30(28(20-29)13-7-8-14-28)18-23-19-33-25-12-6-5-11-24(25)26(23)31/h5-6,11-12,19,21-22H,2-4,7-10,13-18,20H2,1H3/t21-/m1/s1
InChIKeyYQMKETAYWPKNNV-OAQYLSRUSA-N
MW450.62 g/mol
LogP5.36
Rot. Bonds5

About 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one

3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one (PubChem CID 176681868) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one
PubChem CID176681868
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCN(Cc2coc3ccccc3c2=O)C2(CCCC2)C1
InChIInChI=1S/C28H38N2O3/c1-21(17-22-9-3-2-4-10-22)27(32)29-15-16-30(28(20-29)13-7-8-14-28)18-23-19-33-25-12-6-5-11-24(25)26(23)31/h5-6,11-12,19,21-22H,2-4,7-10,13-18,20H2,1H3/t21-/m1/s1
InChIKeyYQMKETAYWPKNNV-OAQYLSRUSA-N
XLogP5.36
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one (CID 176681868) is 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one is C[C@H](CC1CCCCC1)C(=O)N1CCN(Cc2coc3ccccc3c2=O)C2(CCCC2)C1.
What is the InChIKey of 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one?
The InChIKey is YQMKETAYWPKNNV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-21(17-22-9-3-2-4-10-22)27(32)29-15-16-30(28(20-29)13-7-8-14-28)18-23-19-33-25-12-6-5-11-24(25)26(23)31/h5-6,11-12,19,21-22H,2-4,7-10,13-18,20H2,1H3/t21-/m1/s1.
What are the key properties of 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one?
3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one has a molecular weight of 450.62 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(2R)-3-cyclohexyl-2-methylpropanoyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]chromen-4-one is sourced from PubChem (CID 176681868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).