(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

C30H40N2O4 — CID 110073094

IUPAC(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
SMILESCOc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C30H40N2O4/c1-22(2)20-24-21-36-26-13-6-4-10-23(26)11-8-9-15-30(29(34)31-24)16-18-32(19-17-30)28(33)25-12-5-7-14-27(25)35-3/h4-7,10,12-14,22,24H,8-9,11,15-21H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyUBOSPRYLGGEQAD-DEOSSOPVSA-N
MW492.66 g/mol
LogP5.25
Rot. Bonds4

About (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

(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 (PubChem CID 110073094) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110073094
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(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
SMILESCOc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C30H40N2O4/c1-22(2)20-24-21-36-26-13-6-4-10-23(26)11-8-9-15-30(29(34)31-24)16-18-32(19-17-30)28(33)25-12-5-7-14-27(25)35-3/h4-7,10,12-14,22,24H,8-9,11,15-21H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyUBOSPRYLGGEQAD-DEOSSOPVSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072167
(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)-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'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072185
(4S)-4-methyl-1'-[2-(3-pyrrolidin-1-ylpropoxy)benzoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133068252
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@H](CC(C)C)NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is UBOSPRYLGGEQAD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-22(2)20-24-21-36-26-13-6-4-10-23(26)11-8-9-15-30(29(34)31-24)16-18-32(19-17-30)28(33)25-12-5-7-14-27(25)35-3/h4-7,10,12-14,22,24H,8-9,11,15-21H2,1-3H3,(H,31,34)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.66 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110073094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).