3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride

C31H38Cl2N4O5 — CID 44660576

IUPAC3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CN2CCN(C)CC2)c2ccccc2CC3)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C31H36N4O5.2ClH/c1-33-13-15-34(16-14-33)20-29(36)35-25-8-6-5-7-21(25)9-10-22-11-12-24(19-26(22)35)32-31(37)23-17-27(38-2)30(40-4)28(18-23)39-3;;/h5-8,11-12,17-19H,9-10,13-16,20H2,1-4H3,(H,32,37);2*1H
InChIKeyZDXFIUQGKNYXTM-UHFFFAOYSA-N
MW617.57 g/mol
LogP4.82
Rot. Bonds7

About 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride

3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride (PubChem CID 44660576) has the molecular formula C31H38Cl2N4O5 and a molecular weight of 617.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride
PubChem CID44660576
Molecular FormulaC31H38Cl2N4O5
Molecular Weight617.57 g/mol
Exact Mass616.22
IUPAC Name3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CN2CCN(C)CC2)c2ccccc2CC3)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C31H36N4O5.2ClH/c1-33-13-15-34(16-14-33)20-29(36)35-25-8-6-5-7-21(25)9-10-22-11-12-24(19-26(22)35)32-31(37)23-17-27(38-2)30(40-4)28(18-23)39-3;;/h5-8,11-12,17-19H,9-10,13-16,20H2,1-4H3,(H,32,37);2*1H
InChIKeyZDXFIUQGKNYXTM-UHFFFAOYSA-N
XLogP4.82
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 1377912
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51160617
N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
CID 2887985
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 13306108
propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 13064308
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
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bis([11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]thiourea);hydrate;hydrochloride
CID 126465889
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108953427
3,4,5-triethoxy-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27604624

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride?
The IUPAC name of 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride (CID 44660576) is 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride.
What is the SMILES notation for 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride?
The canonical SMILES for 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride is COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)CN2CCN(C)CC2)c2ccccc2CC3)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride?
The InChIKey is ZDXFIUQGKNYXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5.2ClH/c1-33-13-15-34(16-14-33)20-29(36)35-25-8-6-5-7-21(25)9-10-22-11-12-24(19-26(22)35)32-31(37)23-17-27(38-2)30(40-4)28(18-23)39-3;;/h5-8,11-12,17-19H,9-10,13-16,20H2,1-4H3,(H,32,37);2*1H.
What are the key properties of 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride?
3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride has a molecular weight of 617.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[11-[2-(4-methylpiperazin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]benzamide;dihydrochloride is sourced from PubChem (CID 44660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).