(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

C36H44N6O4 — CID 144911226

IUPAC(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
SMILESCCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)/C=C(\C)CC(=O)c1ccccc1N2C
InChIInChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21,23-25H,4,11-20,22H2,1-3H3,(H,37,38)/b26-21+
InChIKeyIBDYTMSXAQBIMZ-YYADALCUSA-N
MW624.79 g/mol
LogP5.07
Rot. Bonds8

About (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one

(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one (PubChem CID 144911226) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one.

Molecular Properties

Compound Name(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
PubChem CID144911226
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
SMILESCCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)/C=C(\C)CC(=O)c1ccccc1N2C
InChIInChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21,23-25H,4,11-20,22H2,1-3H3,(H,37,38)/b26-21+
InChIKeyIBDYTMSXAQBIMZ-YYADALCUSA-N
XLogP5.07
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one?
The IUPAC name of (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one (CID 144911226) is (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one.
What is the SMILES notation for (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one?
The canonical SMILES for (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one is CCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)/C=C(\C)CC(=O)c1ccccc1N2C.
What is the InChIKey of (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one?
The InChIKey is IBDYTMSXAQBIMZ-YYADALCUSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21,23-25H,4,11-20,22H2,1-3H3,(H,37,38)/b26-21+.
What are the key properties of (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one?
(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one has a molecular weight of 624.79 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one is sourced from PubChem (CID 144911226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).