(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C29H33N3O4 — CID 133078593

IUPAC(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)c2cc[nH]c(=O)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H33N3O4/c1-2-31-17-9-4-10-18-32(28(34)23-15-16-30-27(33)20-23)24(19-22-11-5-3-6-12-22)21-36-26-14-8-7-13-25(26)29(31)35/h3,5-8,11-16,20,24H,2,4,9-10,17-19,21H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyQUQLZAFTRJHDRF-DEOSSOPVSA-N
MW487.60 g/mol
LogP4.15
Rot. Bonds4

About (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133078593) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID133078593
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)c2cc[nH]c(=O)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H33N3O4/c1-2-31-17-9-4-10-18-32(28(34)23-15-16-30-27(33)20-23)24(19-22-11-5-3-6-12-22)21-36-26-14-8-7-13-25(26)29(31)35/h3,5-8,11-16,20,24H,2,4,9-10,17-19,21H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyQUQLZAFTRJHDRF-DEOSSOPVSA-N
XLogP4.15
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one with MolForge

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Related Compounds

(4S)-4-benzyl-12-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077799
(4R)-4-benzyl-5-(3-chlorobenzoyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133069575
(4R)-4-benzyl-10-ethyl-5-(3-fluorobenzoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069772
(4S)-4-benzyl-12-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994510
(4S)-4-benzyl-11-ethyl-5-(4-methoxybenzoyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079635
(4S)-4-benzyl-10-ethyl-5-[4-(trifluoromethyl)benzoyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133066859
(4S)-4-benzyl-5-(2-cyclopropylacetyl)-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078595
(4S)-5-(2-aminopyridine-3-carbonyl)-4-benzyl-11-ethyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079604
(4S)-4-benzyl-10-ethyl-5-(2-phenylbutanoyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133072273
(4R)-4-benzyl-5-(3-cyclopentylpropanoyl)-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069676
(4S)-4-benzyl-5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-10-ethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069944
(4S)-4-benzyl-10-ethyl-5-[1-(4-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070080

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133078593) is (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(C(=O)c2cc[nH]c(=O)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is QUQLZAFTRJHDRF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-2-31-17-9-4-10-18-32(28(34)23-15-16-30-27(33)20-23)24(19-22-11-5-3-6-12-22)21-36-26-14-8-7-13-25(26)29(31)35/h3,5-8,11-16,20,24H,2,4,9-10,17-19,21H2,1H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 487.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-11-ethyl-5-(2-oxo-1H-pyridine-4-carbonyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133078593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).