(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid

C35H37N3O7 — CID 162463508

IUPAC(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
SMILESCC(=O)O/N=C(\CCCCC(=O)O)C(=O)c1ccc2c(c1)c1ccccc1n2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C35H37N3O7/c1-23(39)45-36-29(9-5-7-11-32(40)41)33(42)25-14-17-31-28(22-25)27-8-4-6-10-30(27)38(31)26-15-12-24(13-16-26)34(43)35(2,3)37-18-20-44-21-19-37/h4,6,8,10,12-17,22H,5,7,9,11,18-21H2,1-3H3,(H,40,41)/b36-29+
InChIKeyGGOCRNIRNWWBPV-ZONNCAFXSA-N
MW611.69 g/mol
LogP5.82
Rot. Bonds12

About (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid

(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid (PubChem CID 162463508) has the molecular formula C35H37N3O7 and a molecular weight of 611.69 g/mol. Its IUPAC name is (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
PubChem CID162463508
Molecular FormulaC35H37N3O7
Molecular Weight611.69 g/mol
Exact Mass611.26
IUPAC Name(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
SMILESCC(=O)O/N=C(\CCCCC(=O)O)C(=O)c1ccc2c(c1)c1ccccc1n2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C35H37N3O7/c1-23(39)45-36-29(9-5-7-11-32(40)41)33(42)25-14-17-31-28(22-25)27-8-4-6-10-30(27)38(31)26-15-12-24(13-16-26)34(43)35(2,3)37-18-20-44-21-19-37/h4,6,8,10,12-17,22H,5,7,9,11,18-21H2,1-3H3,(H,40,41)/b36-29+
InChIKeyGGOCRNIRNWWBPV-ZONNCAFXSA-N
XLogP5.82
TPSA127.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid?
The IUPAC name of (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid (CID 162463508) is (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid.
What is the SMILES notation for (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid?
The canonical SMILES for (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid is CC(=O)O/N=C(\CCCCC(=O)O)C(=O)c1ccc2c(c1)c1ccccc1n2-c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid?
The InChIKey is GGOCRNIRNWWBPV-ZONNCAFXSA-N. The full InChI is InChI=1S/C35H37N3O7/c1-23(39)45-36-29(9-5-7-11-32(40)41)33(42)25-14-17-31-28(22-25)27-8-4-6-10-30(27)38(31)26-15-12-24(13-16-26)34(43)35(2,3)37-18-20-44-21-19-37/h4,6,8,10,12-17,22H,5,7,9,11,18-21H2,1-3H3,(H,40,41)/b36-29+.
What are the key properties of (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid?
(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid has a molecular weight of 611.69 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid is sourced from PubChem (CID 162463508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).