11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride

C21H27Cl2N5O2 — CID 70383566

IUPAC11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
SMILESCN1CCCC1CCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.Cl.Cl
InChIInChI=1S/C21H25N5O2.2ClH/c1-25-13-5-6-15(25)10-12-22-14-19(27)26-18-9-3-2-8-17(18)24-21(28)16-7-4-11-23-20(16)26;;/h2-4,7-9,11,15,22H,5-6,10,12-14H2,1H3,(H,24,28);2*1H
InChIKeyJFAQBYYPMLJJFA-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.23
Rot. Bonds5

About 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride

11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride (PubChem CID 70383566) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride.

Molecular Properties

Compound Name11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
PubChem CID70383566
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
SMILESCN1CCCC1CCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.Cl.Cl
InChIInChI=1S/C21H25N5O2.2ClH/c1-25-13-5-6-15(25)10-12-22-14-19(27)26-18-9-3-2-8-17(18)24-21(28)16-7-4-11-23-20(16)26;;/h2-4,7-9,11,15,22H,5-6,10,12-14H2,1H3,(H,24,28);2*1H
InChIKeyJFAQBYYPMLJJFA-UHFFFAOYSA-N
XLogP3.23
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nevirapine
CID 4463
11-(2-(2-((Diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 107867
Pirenzepine
CID 4848
Pirenzepine Hydrochloride
CID 71405
(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
AQ-RA 741
CID 129989
Unii-O3pen5V8WL
CID 453331
5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 70169
2-Hydroxy nevirapine
CID 10850461
AF-DX-384
CID 119357
Propizepine
CID 112029
N11-Ethyl-6,11-dihydro-5H-pyrido(2,3-b)(1,5)benzodiazepin-5-one
CID 453243

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride?
The IUPAC name of 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride (CID 70383566) is 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride.
What is the SMILES notation for 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride?
The canonical SMILES for 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride is CN1CCCC1CCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.Cl.Cl.
What is the InChIKey of 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride?
The InChIKey is JFAQBYYPMLJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.2ClH/c1-25-13-5-6-15(25)10-12-22-14-19(27)26-18-9-3-2-8-17(18)24-21(28)16-7-4-11-23-20(16)26;;/h2-4,7-9,11,15,22H,5-6,10,12-14H2,1H3,(H,24,28);2*1H.
What are the key properties of 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride?
11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride is sourced from PubChem (CID 70383566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).