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

C30H44Cl2N4O2 — CID 2887985

IUPACN-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
SMILESCCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1CC2.Cl.Cl
InChIInChI=1S/C30H42N4O2.2ClH/c1-4-8-25(9-5-2)30(36)31-26-15-14-24-13-12-23-10-6-7-11-27(23)34(28(24)22-26)29(35)16-17-33-20-18-32(3)19-21-33;;/h6-7,10-11,14-15,22,25H,4-5,8-9,12-13,16-21H2,1-3H3,(H,31,36);2*1H
InChIKeyZFFQOGVTEWZFSQ-UHFFFAOYSA-N
MW563.61 g/mol
LogP6.09
Rot. Bonds9

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

N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride (PubChem CID 2887985) has the molecular formula C30H44Cl2N4O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride.

Molecular Properties

Compound NameN-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
PubChem CID2887985
Molecular FormulaC30H44Cl2N4O2
Molecular Weight563.61 g/mol
Exact Mass562.28
IUPAC NameN-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride
SMILESCCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1CC2.Cl.Cl
InChIInChI=1S/C30H42N4O2.2ClH/c1-4-8-25(9-5-2)30(36)31-26-15-14-24-13-12-23-10-6-7-11-27(23)34(28(24)22-26)29(35)16-17-33-20-18-32(3)19-21-33;;/h6-7,10-11,14-15,22,25H,4-5,8-9,12-13,16-21H2,1-3H3,(H,31,36);2*1H
InChIKeyZFFQOGVTEWZFSQ-UHFFFAOYSA-N
XLogP6.09
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride?
The IUPAC name of N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride (CID 2887985) is N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride.
What is the SMILES notation for N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride?
The canonical SMILES for N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride is CCCC(CCC)C(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(C)CC1)c1ccccc1CC2.Cl.Cl.
What is the InChIKey of N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride?
The InChIKey is ZFFQOGVTEWZFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2.2ClH/c1-4-8-25(9-5-2)30(36)31-26-15-14-24-13-12-23-10-6-7-11-27(23)34(28(24)22-26)29(35)16-17-33-20-18-32(3)19-21-33;;/h6-7,10-11,14-15,22,25H,4-5,8-9,12-13,16-21H2,1-3H3,(H,31,36);2*1H.
What are the key properties of N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride?
N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride has a molecular weight of 563.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[3-(4-methylpiperazin-1-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide;dihydrochloride is sourced from PubChem (CID 2887985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).