[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate

C36H41N3O5 — CID 88858045

IUPAC[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate
SMILESCCCCCN(C)C(C)(C)C(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC)C1=O
InChIInChI=1S/C36H41N3O5/c1-7-9-12-20-38(6)36(4,5)35(42)44-37-28-19-21-43-34-26(33(28)41)16-18-30-31(34)27-22-24(15-17-29(27)39(30)8-2)32(40)25-14-11-10-13-23(25)3/h10-11,13-18,22H,7-9,12,19-21H2,1-6H3/b37-28+
InChIKeyYDQINGMJJHPFNY-PNFNHJRFSA-N
MW595.74 g/mol
LogP7.12
Rot. Bonds10

About [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate

[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate (PubChem CID 88858045) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate.

Molecular Properties

Compound Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate
PubChem CID88858045
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate
SMILESCCCCCN(C)C(C)(C)C(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC)C1=O
InChIInChI=1S/C36H41N3O5/c1-7-9-12-20-38(6)36(4,5)35(42)44-37-28-19-21-43-34-26(33(28)41)16-18-30-31(34)27-22-24(15-17-29(27)39(30)8-2)32(40)25-14-11-10-13-23(25)3/h10-11,13-18,22H,7-9,12,19-21H2,1-6H3/b37-28+
InChIKeyYDQINGMJJHPFNY-PNFNHJRFSA-N
XLogP7.12
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate with MolForge

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Related Compounds

[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxopyrano[3,2-c]carbazol-3-ylidene]amino] pentanoate
CID 58490084
[(E)-[7-ethyl-10-(2-methylbenzoyl)-2,3-dihydropyrano[3,2-c]carbazol-4-ylidene]amino] 2-methylpropanoate
CID 89104999
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] 2-hydroxy-2-methylpropanoate
CID 88591619
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 4-methylbenzenesulfonate
CID 58489996
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 88881271
[(E)-[16-(4-bromobenzoyl)-12-ethyl-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate
CID 58490096
[(Z)-[6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-3-ylidene]amino] oxolane-2-carboxylate
CID 89105009
[[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),5,9,13(18),14,16-heptaen-6-yl]amino] benzoate
CID 123790344
bis([(E)-[14-(4-bromobenzoyl)-18-ethyl-8-oxo-4-oxa-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-7-ylidene]amino] acetate);[(E)-[6-ethyl-9-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[c]carbazol-2-ylidene]amino] acetate;[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxo-1,2-dihydrobenzo[c]carbazol-3-ylidene]amino] acetate;[(E)-[18-ethyl-14-(4-morpholin-4-ylbenzoyl)-8-oxo-4-oxa-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,12(17),13,15-hexaen-7-ylidene]amino] acetate
CID 172988607
[(Z)-[9-(4-bromo-2-methylbenzoyl)-6-ethylfuro[3,2-c]carbazol-3-ylidene]amino] acetate
CID 89104919
[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-morpholin-4-ylpropanoate
CID 123404733
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132

Frequently Asked Questions

What is the IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate?
The IUPAC name of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate (CID 88858045) is [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate.
What is the SMILES notation for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate?
The canonical SMILES for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate is CCCCCN(C)C(C)(C)C(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC)C1=O.
What is the InChIKey of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate?
The InChIKey is YDQINGMJJHPFNY-PNFNHJRFSA-N. The full InChI is InChI=1S/C36H41N3O5/c1-7-9-12-20-38(6)36(4,5)35(42)44-37-28-19-21-43-34-26(33(28)41)16-18-30-31(34)27-22-24(15-17-29(27)39(30)8-2)32(40)25-14-11-10-13-23(25)3/h10-11,13-18,22H,7-9,12,19-21H2,1-6H3/b37-28+.
What are the key properties of [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate?
[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate has a molecular weight of 595.74 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] 2-methyl-2-[methyl(pentyl)amino]propanoate is sourced from PubChem (CID 88858045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).