(3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

C26H26N6O3 — CID 134315968

About (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

(3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (PubChem CID 134315968) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• PubChem CID: 134315968
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
• SMILES: CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNC1=CCC2N=CNC2=C1
• InChI: InChI=1S/C26H26N6O3/c1-27-25(33)23-11-18-17-4-2-3-5-19(17)31-22(18)13-32(23)26(34)24-15(8-9-35-24)12-28-16-6-7-20-21(10-16)30-14-29-20/h2-6,8-10,14,20,23,28,31H,7,11-13H2,1H3,(H,27,33)(H,29,30)/t20?,23-/m1/s1
• InChIKey: OPQWQZLVOIAHMI-GWQXNCQPSA-N
• XLogP: 2.34
• TPSA: 114.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The IUPAC name of (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide (CID 134315968) is (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide.

What is the SMILES notation for (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The canonical SMILES for (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNC1=CCC2N=CNC2=C1.

What is the InChIKey of (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

The InChIKey is OPQWQZLVOIAHMI-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-27-25(33)23-11-18-17-4-2-3-5-19(17)31-22(18)13-32(23)26(34)24-15(8-9-35-24)12-28-16-6-7-20-21(10-16)30-14-29-20/h2-6,8-10,14,20,23,28,31H,7,11-13H2,1H3,(H,27,33)(H,29,30)/t20?,23-/m1/s1.

What are the key properties of (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide?

(3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[3-[(7,7a-dihydro-3H-benzimidazol-5-ylamino)methyl]furan-2-carbonyl]-N-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 134315968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).