N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C22H29N5O2+2 — CID 3583370

IUPACN-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESC[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)10-4-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-2-3-6-18(17)24-19/h2-3,5-8,15,24H,4,9-14H2,1H3,(H,23,28)(H,25,29)/p+2
InChIKeyRKGFBFJQSWEAAW-UHFFFAOYSA-P
MW395.51 g/mol
LogP-0.47
Rot. Bonds5

About N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 3583370) has the molecular formula C22H29N5O2+2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID3583370
Molecular FormulaC22H29N5O2+2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESC[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1
InChIInChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)10-4-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-2-3-6-18(17)24-19/h2-3,5-8,15,24H,4,9-14H2,1H3,(H,23,28)(H,25,29)/p+2
InChIKeyRKGFBFJQSWEAAW-UHFFFAOYSA-P
XLogP-0.47
TPSA79.11 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 122176317
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
N-[2-methoxy-2-(2-methylcyclopropyl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 143460228
N-(4-ethoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 91813173
5-ethyl-6-oxo-N-(3-piperidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530305
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 56953479
6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 45272086

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 3583370) is N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is C[NH+]1CC[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2N3)CC1.
What is the InChIKey of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is RKGFBFJQSWEAAW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)10-4-9-23-21(28)16-7-8-19-20(15-16)25-22(29)17-5-2-3-6-18(17)24-19/h2-3,5-8,15,24H,4,9-14H2,1H3,(H,23,28)(H,25,29)/p+2.
What are the key properties of N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 3583370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).