2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide

C54H48N12O6 — CID 123238885

About 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide

2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 123238885) has the molecular formula C54H48N12O6 and a molecular weight of 961.06 g/mol. Its IUPAC name is 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 123238885
• Molecular Formula: C54H48N12O6
• Molecular Weight: 961.06 g/mol
• Exact Mass: 960.38
• IUPAC Name: 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
• SMILES: CNC(=O)C1Cc2c(n(C)c3ccccc23)CN1C(=O)c1oc(CNC(=O)C2Cc3c([nH]c4ccccc34)CN2C(=O)c2occc2CNc2ccc3nc[nH]c3c2)cc1CNc1ccc2nccnc2c1
• InChI: InChI=1S/C54H48N12O6/c1-55-51(67)46-23-38-36-8-4-6-10-45(36)64(2)48(38)28-66(46)54(70)50-31(25-59-32-11-13-40-42(20-32)57-17-16-56-40)19-34(72-50)26-60-52(68)47-22-37-35-7-3-5-9-39(35)63-44(37)27-65(47)53(69)49-30(15-18-71-49)24-58-33-12-14-41-43(21-33)62-29-61-41/h3-21,29,46-47,58-59,63H,22-28H2,1-2H3,(H,55,67)(H,60,68)(H,61,62)
• InChIKey: OGQLAYYDZXAUNY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 224.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.06
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 123238885) is 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide is CNC(=O)C1Cc2c(n(C)c3ccccc23)CN1C(=O)c1oc(CNC(=O)C2Cc3c([nH]c4ccccc34)CN2C(=O)c2occc2CNc2ccc3nc[nH]c3c2)cc1CNc1ccc2nccnc2c1.

What is the InChIKey of 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?

The InChIKey is OGQLAYYDZXAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N12O6/c1-55-51(67)46-23-38-36-8-4-6-10-45(36)64(2)48(38)28-66(46)54(70)50-31(25-59-32-11-13-40-42(20-32)57-17-16-56-40)19-34(72-50)26-60-52(68)47-22-37-35-7-3-5-9-39(35)63-44(37)27-65(47)53(69)49-30(15-18-71-49)24-58-33-12-14-41-43(21-33)62-29-61-41/h3-21,29,46-47,58-59,63H,22-28H2,1-2H3,(H,55,67)(H,60,68)(H,61,62).

What are the key properties of 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide?

2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 961.06 g/mol, XLogP of 7.09, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[2-[3-[(3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]methyl]-3-[(quinoxalin-6-ylamino)methyl]furan-2-carbonyl]-N,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 123238885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).