11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride

C22H29Cl2N5O2 — CID 19827746

IUPAC11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCCN1CCCC1CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl
InChIInChI=1S/C22H27N5O2.2ClH/c1-3-26-13-7-8-16(26)14-25(2)15-20(28)27-19-11-5-4-9-17(19)22(29)24-18-10-6-12-23-21(18)27;;/h4-6,9-12,16H,3,7-8,13-15H2,1-2H3,(H,24,29);2*1H
InChIKeyFCABPHUHWOHPGX-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.57
Rot. Bonds5

About 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride

11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (PubChem CID 19827746) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.

Molecular Properties

Compound Name11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
PubChem CID19827746
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCCN1CCCC1CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl
InChIInChI=1S/C22H27N5O2.2ClH/c1-3-26-13-7-8-16(26)14-25(2)15-20(28)27-19-11-5-4-9-17(19)22(29)24-18-10-6-12-23-21(18)27;;/h4-6,9-12,16H,3,7-8,13-15H2,1-2H3,(H,24,29);2*1H
InChIKeyFCABPHUHWOHPGX-UHFFFAOYSA-N
XLogP3.57
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 67931471
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70357673
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
11-[4-(dimethylamino)butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054136
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 14674792
11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 67904576
azane;dichloroplatinum;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 46830063

Frequently Asked Questions

What is the IUPAC name of 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The IUPAC name of 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (CID 19827746) is 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.
What is the SMILES notation for 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The canonical SMILES for 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is CCN1CCCC1CN(C)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl.
What is the InChIKey of 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The InChIKey is FCABPHUHWOHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.2ClH/c1-3-26-13-7-8-16(26)14-25(2)15-20(28)27-19-11-5-4-9-17(19)22(29)24-18-10-6-12-23-21(18)27;;/h4-6,9-12,16H,3,7-8,13-15H2,1-2H3,(H,24,29);2*1H.
What are the key properties of 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride has a molecular weight of 466.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is sourced from PubChem (CID 19827746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).