methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate

C40H36N6O6 — CID 42624886

IUPACmethyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1
InChIInChI=1S/C40H36N6O6/c1-45(2)15-5-6-37(47)42-27-10-14-35-25(18-27)20-36(52-35)39(49)44-29-9-13-34-31(21-29)30-19-23(7-12-33(30)46(34)3)38(48)43-28-8-11-32-24(17-28)16-26(22-41-32)40(50)51-4/h7-14,16-22H,5-6,15H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)
InChIKeyBEGZPRLTLFWYBR-UHFFFAOYSA-N
MW696.76 g/mol
LogP7.20
Rot. Bonds10

About methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate

methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate (PubChem CID 42624886) has the molecular formula C40H36N6O6 and a molecular weight of 696.76 g/mol. Its IUPAC name is methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate
PubChem CID42624886
Molecular FormulaC40H36N6O6
Molecular Weight696.76 g/mol
Exact Mass696.27
IUPAC Namemethyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate
SMILESCOC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1
InChIInChI=1S/C40H36N6O6/c1-45(2)15-5-6-37(47)42-27-10-14-35-25(18-27)20-36(52-35)39(49)44-29-9-13-34-31(21-29)30-19-23(7-12-33(30)46(34)3)38(48)43-28-8-11-32-24(17-28)16-26(22-41-32)40(50)51-4/h7-14,16-22H,5-6,15H2,1-4H3,(H,42,47)(H,43,48)(H,44,49)
InChIKeyBEGZPRLTLFWYBR-UHFFFAOYSA-N
XLogP7.20
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate?
The IUPAC name of methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate (CID 42624886) is methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate is COC(=O)c1cnc2ccc(NC(=O)c3ccc4c(c3)c3cc(NC(=O)c5cc6cc(NC(=O)CCCN(C)C)ccc6o5)ccc3n4C)cc2c1.
What is the InChIKey of methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate?
The InChIKey is BEGZPRLTLFWYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6O6/c1-45(2)15-5-6-37(47)42-27-10-14-35-25(18-27)20-36(52-35)39(49)44-29-9-13-34-31(21-29)30-19-23(7-12-33(30)46(34)3)38(48)43-28-8-11-32-24(17-28)16-26(22-41-32)40(50)51-4/h7-14,16-22H,5-6,15H2,1-4H3,(H,42,47)(H,43,48)(H,44,49).
What are the key properties of methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate?
methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate has a molecular weight of 696.76 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[[5-[4-(dimethylamino)butanoylamino]-1-benzofuran-2-carbonyl]amino]-9-methylcarbazole-3-carbonyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 42624886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).