2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C29H39N5O2 — CID 122510263

IUPAC2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O2/c1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30/h8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35)
InChIKeyZFMWMFLPLXVIHL-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.03
Rot. Bonds12

About 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510263) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510263
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O2/c1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30/h8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35)
InChIKeyZFMWMFLPLXVIHL-UHFFFAOYSA-N
XLogP5.03
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510263) is 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCCCCN)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is ZFMWMFLPLXVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-3-15-34(16-4-2)29(36)24-18-22-12-13-23(19-26(22)33-27(31)20-24)28(35)32-25-11-8-10-21(17-25)9-6-5-7-14-30/h8,10-13,17-19H,3-7,9,14-16,20,30H2,1-2H3,(H2,31,33)(H,32,35).
What are the key properties of 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[3-(5-aminopentyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).