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

C31H39N5O3 — CID 138492217

IUPAC8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(C)=O)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C31H39N5O3/c1-4-14-36(15-5-2)31(39)25-18-23-6-7-24(19-28(23)34-29(32)20-25)30(38)33-26-8-10-27(11-9-26)35-16-12-22(13-17-35)21(3)37/h6-11,18-19,22H,4-5,12-17,20H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyCAVBQTLGDQHSIX-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.17
Rot. Bonds9

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

8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 138492217) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID138492217
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(C)=O)CC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C31H39N5O3/c1-4-14-36(15-5-2)31(39)25-18-23-6-7-24(19-28(23)34-29(32)20-25)30(38)33-26-8-10-27(11-9-26)35-16-12-22(13-17-35)21(3)37/h6-11,18-19,22H,4-5,12-17,20H2,1-3H3,(H2,32,34)(H,33,38)
InChIKeyCAVBQTLGDQHSIX-UHFFFAOYSA-N
XLogP5.17
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
(4-formamidophenyl)methyl N-[2-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]ethyl]carbamate
CID 135278051
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
(3R,4S)-4-[4-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 139570141
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
CID 160867583
2-amino-4-N-ethyl-4-N-propyl-8-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3H-1-benzazepine-4,8-dicarboxamide
CID 167375470

Frequently Asked Questions

What is the IUPAC name of 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 138492217) is 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(C)=O)CC4)cc3)cc2N=C(N)C1.
What is the InChIKey of 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is CAVBQTLGDQHSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-4-14-36(15-5-2)31(39)25-18-23-6-7-24(19-28(23)34-29(32)20-25)30(38)33-26-8-10-27(11-9-26)35-16-12-22(13-17-35)21(3)37/h6-11,18-19,22H,4-5,12-17,20H2,1-3H3,(H2,32,34)(H,33,38).
What are the key properties of 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 529.69 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 138492217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).