N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide

C29H33ClN5O+ — CID 135749872

IUPACN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
SMILESC[N+]1(NC(=O)CCCCc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C29H32ClN5O/c1-35(33-28(36)14-8-5-11-22-9-3-2-4-10-22)19-17-34(18-20-35)29-24-12-6-7-13-25(24)31-26-16-15-23(30)21-27(26)32-29/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14,17-20H2,1H3,(H-,31,32,33,36)/p+1
InChIKeyFJVAFAPARUQYDB-UHFFFAOYSA-O
MW503.07 g/mol
LogP5.68
Rot. Bonds6

About N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide

N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide (PubChem CID 135749872) has the molecular formula C29H33ClN5O+ and a molecular weight of 503.07 g/mol. Its IUPAC name is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
PubChem CID135749872
Molecular FormulaC29H33ClN5O+
Molecular Weight503.07 g/mol
Exact Mass502.24
IUPAC NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
SMILESC[N+]1(NC(=O)CCCCc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C29H32ClN5O/c1-35(33-28(36)14-8-5-11-22-9-3-2-4-10-22)19-17-34(18-20-35)29-24-12-6-7-13-25(24)31-26-16-15-23(30)21-27(26)32-29/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14,17-20H2,1H3,(H-,31,32,33,36)/p+1
InChIKeyFJVAFAPARUQYDB-UHFFFAOYSA-O
XLogP5.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
CID 135796657
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
CID 135796606
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135858215

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide?
The IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide (CID 135749872) is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide.
What is the SMILES notation for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide?
The canonical SMILES for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide is C[N+]1(NC(=O)CCCCc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide?
The InChIKey is FJVAFAPARUQYDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32ClN5O/c1-35(33-28(36)14-8-5-11-22-9-3-2-4-10-22)19-17-34(18-20-35)29-24-12-6-7-13-25(24)31-26-16-15-23(30)21-27(26)32-29/h2-4,6-7,9-10,12-13,15-16,21H,5,8,11,14,17-20H2,1H3,(H-,31,32,33,36)/p+1.
What are the key properties of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide?
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide has a molecular weight of 503.07 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide is sourced from PubChem (CID 135749872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).