2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide

C36H46N8O3 — CID 156837114

About 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide

2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide (PubChem CID 156837114) has the molecular formula C36H46N8O3 and a molecular weight of 638.82 g/mol. Its IUPAC name is 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide.

Molecular Properties

• Compound Name: 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide
• PubChem CID: 156837114
• Molecular Formula: C36H46N8O3
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.37
• IUPAC Name: 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide
• SMILES: CCCC1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCN)cc3)CC4)cc2N=C(N)C1.CCCNC=O
• InChI: InChI=1S/C32H37N7O2.C4H9NO/c1-2-3-22-14-24-8-9-25(17-29(24)38-30(34)15-22)32(41)37-27-16-26-20-39(13-10-28(26)36-18-27)19-21-4-6-23(7-5-21)31(40)35-12-11-33;1-2-3-5-4-6/h4-9,14,16-18H,2-3,10-13,15,19-20,33H2,1H3,(H2,34,38)(H,35,40)(H,37,41);4H,2-3H2,1H3,(H,5,6)
• InChIKey: RCCZKANJVBLVPV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 167.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide?

The IUPAC name of 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide (CID 156837114) is 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide.

What is the SMILES notation for 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide?

The canonical SMILES for 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide is CCCC1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCN)cc3)CC4)cc2N=C(N)C1.CCCNC=O.

What is the InChIKey of 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide?

The InChIKey is RCCZKANJVBLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2.C4H9NO/c1-2-3-22-14-24-8-9-25(17-29(24)38-30(34)15-22)32(41)37-27-16-26-20-39(13-10-28(26)36-18-27)19-21-4-6-23(7-5-21)31(40)35-12-11-33;1-2-3-5-4-6/h4-9,14,16-18H,2-3,10-13,15,19-20,33H2,1H3,(H2,34,38)(H,35,40)(H,37,41);4H,2-3H2,1H3,(H,5,6).

What are the key properties of 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide?

2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide has a molecular weight of 638.82 g/mol, XLogP of 4.30, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-propyl-3H-1-benzazepine-8-carboxamide;N-propylformamide is sourced from PubChem (CID 156837114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).