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

C37H46N8O3 — CID 162430914

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

2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide (PubChem CID 162430914) has the molecular formula C37H46N8O3 and a molecular weight of 650.83 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-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide
• PubChem CID: 162430914
• Molecular Formula: C37H46N8O3
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.37
• IUPAC Name: 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide
• SMILES: CCCN(CCC)C1OC1C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCN)cc3)CC4)cc2N=C(N)C1
• InChI: InChI=1S/C37H46N8O3/c1-3-14-45(15-4-2)37-34(48-37)28-17-26-9-10-27(19-32(26)43-33(39)20-28)36(47)42-30-18-29-23-44(16-11-31(29)41-21-30)22-24-5-7-25(8-6-24)35(46)40-13-12-38/h5-10,17-19,21,34,37H,3-4,11-16,20,22-23,38H2,1-2H3,(H2,39,43)(H,40,46)(H,42,47)
• InChIKey: RNJPPXHGMRBKQG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', '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-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide?

The IUPAC name of 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide (CID 162430914) is 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide.

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-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide?

The canonical SMILES for 2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide is CCCN(CCC)C1OC1C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCN)cc3)CC4)cc2N=C(N)C1.

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

The InChIKey is RNJPPXHGMRBKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O3/c1-3-14-45(15-4-2)37-34(48-37)28-17-26-9-10-27(19-32(26)43-33(39)20-28)36(47)42-30-18-29-23-44(16-11-31(29)41-21-30)22-24-5-7-25(8-6-24)35(46)40-13-12-38/h5-10,17-19,21,34,37H,3-4,11-16,20,22-23,38H2,1-2H3,(H2,39,43)(H,40,46)(H,42,47).

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-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide?

2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide has a molecular weight of 650.83 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide is sourced from PubChem (CID 162430914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).