(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

C28H36N2O3 — CID 110067854

IUPAC(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
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C28H36N2O3/c1-22-21-33-25-13-6-5-11-24(25)12-7-8-16-28(27(32)29-22)17-19-30(20-18-28)26(31)15-14-23-9-3-2-4-10-23/h2-6,9-11,13,22H,7-8,12,14-21H2,1H3,(H,29,32)/t22-/m1/s1
InChIKeyPVJSKRVWDGBRNX-JOCHJYFZSA-N
MW448.61 g/mol
LogP4.54
Rot. Bonds3

About (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

(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 (PubChem CID 110067854) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110067854
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(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
SMILESC[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C(=O)N1
InChIInChI=1S/C28H36N2O3/c1-22-21-33-25-13-6-5-11-24(25)12-7-8-16-28(27(32)29-22)17-19-30(20-18-28)26(31)15-14-23-9-3-2-4-10-23/h2-6,9-11,13,22H,7-8,12,14-21H2,1H3,(H,29,32)/t22-/m1/s1
InChIKeyPVJSKRVWDGBRNX-JOCHJYFZSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-methyl-1'-[2-(tetrazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067894
(4R)-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071296
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674
(4R)-4-methyl-1'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067868
(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
(4R)-1'-(5-chloropyridine-2-carbonyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067901
(4R)-4-methyl-1'-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067909
(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
(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-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
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
1'-[2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)CCc3ccccc3)CC2)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is PVJSKRVWDGBRNX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-22-21-33-25-13-6-5-11-24(25)12-7-8-16-28(27(32)29-22)17-19-30(20-18-28)26(31)15-14-23-9-3-2-4-10-23/h2-6,9-11,13,22H,7-8,12,14-21H2,1H3,(H,29,32)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.61 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110067854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).