(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C31H48N2O3 — CID 155993885

IUPAC(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C(=O)N1
InChIInChI=1S/C31H48N2O3/c1-24(2)22-27-23-36-28-14-8-7-13-26(28)12-4-3-9-17-31(30(35)32-27)18-20-33(21-19-31)29(34)16-15-25-10-5-6-11-25/h7-8,13-14,24-25,27H,3-6,9-12,15-23H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyHEUJMSNLSKBTKW-MHZLTWQESA-N
MW496.74 g/mol
LogP6.29
Rot. Bonds5

About (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 155993885) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID155993885
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C(=O)N1
InChIInChI=1S/C31H48N2O3/c1-24(2)22-27-23-36-28-14-8-7-13-26(28)12-4-3-9-17-31(30(35)32-27)18-20-33(21-19-31)29(34)16-15-25-10-5-6-11-25/h7-8,13-14,24-25,27H,3-6,9-12,15-23H2,1-2H3,(H,32,35)/t27-/m0/s1
InChIKeyHEUJMSNLSKBTKW-MHZLTWQESA-N
XLogP6.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

(4S)-4-(2-methylpropyl)-1'-(2-piperidin-1-ylacetyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110073236
3,3-dimethyl-5-[(4S)-4-(2-methylpropyl)-6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl]-5-oxopentanoic acid
CID 110072290
(4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073103
(4S)-1'-[3-(2-methoxyphenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993882
1'-(3-cyclopentylpropanoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067180
(4S)-4-(2-methylpropyl)-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073158
(4S)-1'-(2-methoxybenzoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073094
(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993891
1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175
(4S)-4-(2-methylpropyl)-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072170
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 155993885) is (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)CCC3CCCC3)CC2)C(=O)N1.
What is the InChIKey of (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is HEUJMSNLSKBTKW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H48N2O3/c1-24(2)22-27-23-36-28-14-8-7-13-26(28)12-4-3-9-17-31(30(35)32-27)18-20-33(21-19-31)29(34)16-15-25-10-5-6-11-25/h7-8,13-14,24-25,27H,3-6,9-12,15-23H2,1-2H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 496.74 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 155993885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).