(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

About (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 155426353) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Name	(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID	155426353
Molecular Formula	C35H39N7O5
Molecular Weight	637.74 g/mol
Exact Mass	637.30
IUPAC Name	(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILES	CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC=O)cc3)CC4)cc2N=C(N)C1
InChI	InChI=1S/C35H39N7O5/c1-3-12-41(13-4-2)34(45)26-15-24-7-8-25(17-31(24)40-32(36)18-26)33(44)39-29-16-27-20-42(14-11-30(27)37-19-29)35(46)47-21-23-5-9-28(10-6-23)38-22-43/h5-10,15-17,19,22H,3-4,11-14,18,20-21H2,1-2H3,(H2,36,40)(H,38,43)(H,39,44)
InChIKey	CXBJQPNLCRHIMD-UHFFFAOYSA-N
XLogP	5.02
TPSA	159.32 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 155426353) is (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC=O)cc3)CC4)cc2N=C(N)C1.

What is the InChIKey of (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is CXBJQPNLCRHIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-3-12-41(13-4-2)34(45)26-15-24-7-8-25(17-31(24)40-32(36)18-26)33(44)39-29-16-27-20-42(14-11-30(27)37-19-29)35(46)47-21-23-5-9-28(10-6-23)38-22-43/h5-10,15-17,19,22H,3-4,11-14,18,20-21H2,1-2H3,(H2,36,40)(H,38,43)(H,39,44).

What are the key properties of (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

(4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 637.74 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-formamidophenyl)methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 155426353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).