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

C35H41N7O4 — CID 166966425

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C35H41N7O4/c1-4-13-41(14-5-2)34(44)26-16-24-8-9-25(18-31(24)40-32(36)19-26)33(43)39-29-17-27-21-42(15-12-30(27)38-20-29)35(45)46-22-23-6-10-28(37-3)11-7-23/h6-11,16-18,20,37H,4-5,12-15,19,21-22H2,1-3H3,(H2,36,40)(H,39,43)
InChIKeyCWMFNNHOOKYPAM-UHFFFAOYSA-N
MW623.76 g/mol
LogP5.49
Rot. Bonds10

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

[4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 166966425) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is [4-(methylamino)phenyl]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-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID166966425
Molecular FormulaC35H41N7O4
Molecular Weight623.76 g/mol
Exact Mass623.32
IUPAC Name[4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(NC)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C35H41N7O4/c1-4-13-41(14-5-2)34(44)26-16-24-8-9-25(18-31(24)40-32(36)19-26)33(43)39-29-17-27-21-42(15-12-30(27)38-20-29)35(45)46-22-23-6-10-28(37-3)11-7-23/h6-11,16-18,20,37H,4-5,12-15,19,21-22H2,1-3H3,(H2,36,40)(H,39,43)
InChIKeyCWMFNNHOOKYPAM-UHFFFAOYSA-N
XLogP5.49
TPSA142.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]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-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 166966425) is [4-(methylamino)phenyl]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-(methylamino)phenyl]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-(methylamino)phenyl]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)cc3)CC4)cc2N=C(N)C1.
What is the InChIKey of [4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is CWMFNNHOOKYPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-4-13-41(14-5-2)34(44)26-16-24-8-9-25(18-31(24)40-32(36)19-26)33(43)39-29-17-27-21-42(15-12-30(27)38-20-29)35(45)46-22-23-6-10-28(37-3)11-7-23/h6-11,16-18,20,37H,4-5,12-15,19,21-22H2,1-3H3,(H2,36,40)(H,39,43).
What are the key properties of [4-(methylamino)phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
[4-(methylamino)phenyl]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 623.76 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]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 166966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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