(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C24H34N4O3 — CID 133078936

IUPAC(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)c2cn(C)cn2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C24H34N4O3/c1-5-27-13-9-6-10-14-28(24(30)20-15-26(4)17-25-20)21(18(2)3)16-31-22-12-8-7-11-19(22)23(27)29/h7-8,11-12,15,17-18,21H,5-6,9-10,13-14,16H2,1-4H3/t21-/m1/s1
InChIKeyKUDQZLMCTRHHHF-OAQYLSRUSA-N
MW426.56 g/mol
LogP3.61
Rot. Bonds3

About (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133078936) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID133078936
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(C(=O)c2cn(C)cn2)[C@@H](C(C)C)COc2ccccc2C1=O
InChIInChI=1S/C24H34N4O3/c1-5-27-13-9-6-10-14-28(24(30)20-15-26(4)17-25-20)21(18(2)3)16-31-22-12-8-7-11-19(22)23(27)29/h7-8,11-12,15,17-18,21H,5-6,9-10,13-14,16H2,1-4H3/t21-/m1/s1
InChIKeyKUDQZLMCTRHHHF-OAQYLSRUSA-N
XLogP3.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-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)-12-ethyl-5-(6-methoxypyridine-2-carbonyl)-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079616
(4S)-10-ethyl-5-(4-methylbenzoyl)-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070123
(4S)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078208
(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077856
(4S)-10-ethyl-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079641
(4S)-12-ethyl-4-(2-methylpropyl)-5-(1-propylpyrazole-3-carbonyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078455
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872
(4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069627
(4S)-12-ethyl-4-(2-methylpropyl)-5-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077963
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994567
(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069756
(4S)-5-(3-cyclopentylpropanoyl)-10-ethyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079405

Frequently Asked Questions

What is the IUPAC name of (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133078936) is (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(C(=O)c2cn(C)cn2)[C@@H](C(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is KUDQZLMCTRHHHF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-27-13-9-6-10-14-28(24(30)20-15-26(4)17-25-20)21(18(2)3)16-31-22-12-8-7-11-19(22)23(27)29/h7-8,11-12,15,17-18,21H,5-6,9-10,13-14,16H2,1-4H3/t21-/m1/s1.
What are the key properties of (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 426.56 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133078936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).