[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate

C35H40N4O8 — CID 130265637

IUPAC[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(/C(=O)c1ccc2c(c1)c1cc(C(=O)/C(=N/OC(=O)CC)C3CCCCC3)cc([N+](=O)[O-])c1n2C)C1CCCCC1
InChIInChI=1S/C35H40N4O8/c1-4-29(40)46-36-31(21-12-8-6-9-13-21)34(42)23-16-17-27-25(18-23)26-19-24(20-28(39(44)45)33(26)38(27)3)35(43)32(37-47-30(41)5-2)22-14-10-7-11-15-22/h16-22H,4-15H2,1-3H3/b36-31+,37-32+
InChIKeyUWZVRFHXXJSEFH-NBTMAVPQSA-N
MW644.73 g/mol
LogP7.38
Rot. Bonds11

About [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate

[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate (PubChem CID 130265637) has the molecular formula C35H40N4O8 and a molecular weight of 644.73 g/mol. Its IUPAC name is [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
PubChem CID130265637
Molecular FormulaC35H40N4O8
Molecular Weight644.73 g/mol
Exact Mass644.28
IUPAC Name[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(/C(=O)c1ccc2c(c1)c1cc(C(=O)/C(=N/OC(=O)CC)C3CCCCC3)cc([N+](=O)[O-])c1n2C)C1CCCCC1
InChIInChI=1S/C35H40N4O8/c1-4-29(40)46-36-31(21-12-8-6-9-13-21)34(42)23-16-17-27-25(18-23)26-19-24(20-28(39(44)45)33(26)38(27)3)35(43)32(37-47-30(41)5-2)22-14-10-7-11-15-22/h16-22H,4-15H2,1-3H3/b36-31+,37-32+
InChIKeyUWZVRFHXXJSEFH-NBTMAVPQSA-N
XLogP7.38
TPSA159.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
CID 118054164
[(E)-[1-[6-[(2E)-2-acetyloxyimino-3-cyclohexylpropanoyl]-9-(3-methylbutyl)-1-nitrocarbazol-3-yl]-1-oxopentan-2-ylidene]amino] acetate
CID 130265962
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
CID 144922672
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485270
[(E)-1-[6-[(E)-N-acetyloxy-C-cyclohexylcarbonimidoyl]-9-ethyl-1-nitrocarbazol-3-yl]propylideneamino] acetate;[(E)-1-[6-[(E)-N-acetyloxy-C-(2-cyclohexylethyl)carbonimidoyl]-9-ethyl-1,8-dinitrocarbazol-3-yl]propylideneamino] acetate;[(E)-1-[6-[(E)-N-acetyloxy-C-(cyclohexylmethyl)carbonimidoyl]-9-ethyl-1,8-dinitrocarbazol-3-yl]butylideneamino] acetate;[(E)-1-[6-[(E)-C-cyclohexyl-N-(cyclopentanecarbonyloxy)carbonimidoyl]-1,9-diethyl-8-nitrocarbazol-3-yl]butylideneamino] cyclopentanecarboxylate;[(E)-[1-[1,9-diethyl-6-[(E)-C-(2-methylpropyl)-N-propanoyloxycarbonimidoyl]-8-nitrocarbazol-3-yl]-3-methylbutylidene]amino] propanoate
CID 172928543
[(E)-[1-[6-(2,3-dimethylpent-2-enoyl)-9-(4-methylhexyl)-8-nitrocarbazol-3-yl]-1-oxopropan-2-ylidene]amino] acetate;methyl acetate
CID 144922686
methyl (4Z)-4-acetyloxyimino-5-[6-(cyclohexanecarbonyl)-9-ethylcarbazol-3-yl]-5-oxopentanoate
CID 172949964
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
CID 4117621
[(E)-[3-cyclobutyl-1-(9-ethyl-6-nitrocarbazol-3-yl)propylidene]amino] acetate
CID 118902012

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate?
The IUPAC name of [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate (CID 130265637) is [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate is CCC(=O)O/N=C(/C(=O)c1ccc2c(c1)c1cc(C(=O)/C(=N/OC(=O)CC)C3CCCCC3)cc([N+](=O)[O-])c1n2C)C1CCCCC1.
What is the InChIKey of [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate?
The InChIKey is UWZVRFHXXJSEFH-NBTMAVPQSA-N. The full InChI is InChI=1S/C35H40N4O8/c1-4-29(40)46-36-31(21-12-8-6-9-13-21)34(42)23-16-17-27-25(18-23)26-19-24(20-28(39(44)45)33(26)38(27)3)35(43)32(37-47-30(41)5-2)22-14-10-7-11-15-22/h16-22H,4-15H2,1-3H3/b36-31+,37-32+.
What are the key properties of [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate?
[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate has a molecular weight of 644.73 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate is sourced from PubChem (CID 130265637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).