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

C25H25ClN5O2+ — CID 135796657

IUPACN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
SMILESC[N+]1(NC(=O)c2cccc(O)c2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C25H24ClN5O2/c1-31(29-25(33)17-5-4-6-19(32)15-17)13-11-30(12-14-31)24-20-7-2-3-8-21(20)27-22-10-9-18(26)16-23(22)28-24/h2-10,15-16H,11-14H2,1H3,(H2-,27,28,29,32,33)/p+1
InChIKeyYTVSXFAGSGPEPT-UHFFFAOYSA-O
MW462.96 g/mol
LogP4.29
Rot. Bonds2

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

N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide (PubChem CID 135796657) has the molecular formula C25H25ClN5O2+ and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
PubChem CID135796657
Molecular FormulaC25H25ClN5O2+
Molecular Weight462.96 g/mol
Exact Mass462.17
IUPAC NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
SMILESC[N+]1(NC(=O)c2cccc(O)c2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C25H24ClN5O2/c1-31(29-25(33)17-5-4-6-19(32)15-17)13-11-30(12-14-31)24-20-7-2-3-8-21(20)27-22-10-9-18(26)16-23(22)28-24/h2-10,15-16H,11-14H2,1H3,(H2-,27,28,29,32,33)/p+1
InChIKeyYTVSXFAGSGPEPT-UHFFFAOYSA-O
XLogP4.29
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
CID 135796603
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
CID 135796614
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
CID 135796606
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
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
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339

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]-3-hydroxybenzamide?
The IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide (CID 135796657) is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide.
What is the SMILES notation for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide?
The canonical SMILES for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide is C[N+]1(NC(=O)c2cccc(O)c2)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]-3-hydroxybenzamide?
The InChIKey is YTVSXFAGSGPEPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24ClN5O2/c1-31(29-25(33)17-5-4-6-19(32)15-17)13-11-30(12-14-31)24-20-7-2-3-8-21(20)27-22-10-9-18(26)16-23(22)28-24/h2-10,15-16H,11-14H2,1H3,(H2-,27,28,29,32,33)/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]-3-hydroxybenzamide?
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide has a molecular weight of 462.96 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-hydroxybenzamide is sourced from PubChem (CID 135796657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).