7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide

C26H34N4O3 — CID 130366604

IUPAC7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide
SMILESCNC(=O)N1C=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H34N4O3/c1-18-14-20-15-24(32-4)25(33-5)16-22(20)23(17-30(18)26(31)27-2)19-6-8-21(9-7-19)29-12-10-28(3)11-13-29/h6-9,15-18H,10-14H2,1-5H3,(H,27,31)
InChIKeyODWOPSFGJIKFRX-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.43
Rot. Bonds4

About 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide

7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide (PubChem CID 130366604) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide
PubChem CID130366604
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide
SMILESCNC(=O)N1C=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H34N4O3/c1-18-14-20-15-24(32-4)25(33-5)16-22(20)23(17-30(18)26(31)27-2)19-6-8-21(9-7-19)29-12-10-28(3)11-13-29/h6-9,15-18H,10-14H2,1-5H3,(H,27,31)
InChIKeyODWOPSFGJIKFRX-UHFFFAOYSA-N
XLogP3.43
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide (CID 130366604) is 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide is CNC(=O)N1C=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide?
The InChIKey is ODWOPSFGJIKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-14-20-15-24(32-4)25(33-5)16-22(20)23(17-30(18)26(31)27-2)19-6-8-21(9-7-19)29-12-10-28(3)11-13-29/h6-9,15-18H,10-14H2,1-5H3,(H,27,31).
What are the key properties of 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide?
7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,2-dimethyl-5-[4-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 130366604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).