6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C27H39N3O3 — CID 139375783

IUPAC6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ncccc3C2=O)C2(CCCC2)C1
InChIInChI=1S/C27H39N3O3/c1-20(16-21-8-3-2-4-9-21)24(31)29-15-13-27(33,26(18-29)11-5-6-12-26)19-30-17-23-22(25(30)32)10-7-14-28-23/h7,10,14,20-21,33H,2-6,8-9,11-13,15-19H2,1H3/t20-,27?/m1/s1
InChIKeyQDJKLSKQCLJFHR-ACVCQEAVSA-N
MW453.63 g/mol
LogP4.17
Rot. Bonds5

About 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 139375783) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID139375783
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ncccc3C2=O)C2(CCCC2)C1
InChIInChI=1S/C27H39N3O3/c1-20(16-21-8-3-2-4-9-21)24(31)29-15-13-27(33,26(18-29)11-5-6-12-26)19-30-17-23-22(25(30)32)10-7-14-28-23/h7,10,14,20-21,33H,2-6,8-9,11-13,15-19H2,1H3/t20-,27?/m1/s1
InChIKeyQDJKLSKQCLJFHR-ACVCQEAVSA-N
XLogP4.17
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 139375783) is 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ncccc3C2=O)C2(CCCC2)C1.
What is the InChIKey of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QDJKLSKQCLJFHR-ACVCQEAVSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-20(16-21-8-3-2-4-9-21)24(31)29-15-13-27(33,26(18-29)11-5-6-12-26)19-30-17-23-22(25(30)32)10-7-14-28-23/h7,10,14,20-21,33H,2-6,8-9,11-13,15-19H2,1H3/t20-,27?/m1/s1.
What are the key properties of 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 453.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139375783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).