benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

C43H44N4O8 — CID 172945382

IUPACbenzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
SMILESCCn1c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)ccc21
InChIInChI=1S/C43H44N4O8/c1-3-47-38-14-9-31(42(50)34-12-11-33(45-17-21-52-22-18-45)27-40(34)46-19-23-53-24-20-46)25-35(38)36-26-32(10-15-39(36)47)43(51)37(44-55-29(2)48)13-16-41(49)54-28-30-7-5-4-6-8-30/h4-12,14-15,25-27H,3,13,16-24,28H2,1-2H3/b44-37+
InChIKeyIACGFOAAABXBSF-QDIWCCNHSA-N
MW744.85 g/mol
LogP6.34
Rot. Bonds13

About benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate

benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (PubChem CID 172945382) has the molecular formula C43H44N4O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
PubChem CID172945382
Molecular FormulaC43H44N4O8
Molecular Weight744.85 g/mol
Exact Mass744.32
IUPAC Namebenzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
SMILESCCn1c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)ccc21
InChIInChI=1S/C43H44N4O8/c1-3-47-38-14-9-31(42(50)34-12-11-33(45-17-21-52-22-18-45)27-40(34)46-19-23-53-24-20-46)25-35(38)36-26-32(10-15-39(36)47)43(51)37(44-55-29(2)48)13-16-41(49)54-28-30-7-5-4-6-8-30/h4-12,14-15,25-27H,3,13,16-24,28H2,1-2H3/b44-37+
InChIKeyIACGFOAAABXBSF-QDIWCCNHSA-N
XLogP6.34
TPSA128.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[9-ethyl-6-(N-hydroxy-C-methylcarbonimidoyl)carbazol-3-yl]-(2-methyl-4-morpholin-4-ylphenyl)methanone
CID 150956582
[[1-[6-[4-(3,5-dimethylmorpholin-4-yl)benzoyl]-9-ethylcarbazol-3-yl]-1-oxo-4-phenylsulfanylbutan-2-ylidene]amino] acetate
CID 76562873
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methyl-2-morpholin-4-ylpropanoate
CID 123642792
methyl (4E)-4-acetyloxyimino-5-[6-(2,3-dihydro-1H-indene-2-carbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 159135539
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
CID 76562821
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 172949964
[(E)-[1-[9-ethyl-6-(2-iodobenzoyl)carbazol-3-yl]-4-(4-methylphenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate
CID 143968806
(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
CID 162463508
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
CID 76562867
[[3-[(4-bromophenyl)methylsulfanyl]-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate
CID 76668610

Frequently Asked Questions

What is the IUPAC name of benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The IUPAC name of benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate (CID 172945382) is benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The canonical SMILES for benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is CCn1c2ccc(C(=O)/C(CCC(=O)OCc3ccccc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccc(N4CCOCC4)cc3N3CCOCC3)ccc21.
What is the InChIKey of benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
The InChIKey is IACGFOAAABXBSF-QDIWCCNHSA-N. The full InChI is InChI=1S/C43H44N4O8/c1-3-47-38-14-9-31(42(50)34-12-11-33(45-17-21-52-22-18-45)27-40(34)46-19-23-53-24-20-46)25-35(38)36-26-32(10-15-39(36)47)43(51)37(44-55-29(2)48)13-16-41(49)54-28-30-7-5-4-6-8-30/h4-12,14-15,25-27H,3,13,16-24,28H2,1-2H3/b44-37+.
What are the key properties of benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate?
benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate has a molecular weight of 744.85 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4E)-4-acetyloxyimino-5-[6-(2,4-dimorpholin-4-ylbenzoyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate is sourced from PubChem (CID 172945382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).