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

C22H29Cl2N5O2 — CID 67931471

IUPAC11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCCN1CCCC1CCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl
InChIInChI=1S/C22H27N5O2.2ClH/c1-2-26-14-6-7-16(26)11-13-23-15-20(28)27-19-10-4-3-8-17(19)22(29)25-18-9-5-12-24-21(18)27;;/h3-5,8-10,12,16,23H,2,6-7,11,13-15H2,1H3,(H,25,29);2*1H
InChIKeyXWEBERLQFVDZQJ-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.62
Rot. Bonds6

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

11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (PubChem CID 67931471) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.

Molecular Properties

Compound Name11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
PubChem CID67931471
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESCCN1CCCC1CCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl
InChIInChI=1S/C22H27N5O2.2ClH/c1-2-26-14-6-7-16(26)11-13-23-15-20(28)27-19-10-4-3-8-17(19)22(29)25-18-9-5-12-24-21(18)27;;/h3-5,8-10,12,16,23H,2,6-7,11,13-15H2,1H3,(H,25,29);2*1H
InChIKeyXWEBERLQFVDZQJ-UHFFFAOYSA-N
XLogP3.62
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.62
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

11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
CID 70383566
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
11-[2-[4-(1-methylpyrrolidin-2-yl)butan-2-ylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 67946548
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
CID 68865614
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 70247384
11-(4-bromobutanoyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384680
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]acetamide
CID 15050950
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094

Frequently Asked Questions

What is the IUPAC name of 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The IUPAC name of 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (CID 67931471) is 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.
What is the SMILES notation for 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The canonical SMILES for 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is CCN1CCCC1CCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21.Cl.Cl.
What is the InChIKey of 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The InChIKey is XWEBERLQFVDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.2ClH/c1-2-26-14-6-7-16(26)11-13-23-15-20(28)27-19-10-4-3-8-17(19)22(29)25-18-9-5-12-24-21(18)27;;/h3-5,8-10,12,16,23H,2,6-7,11,13-15H2,1H3,(H,25,29);2*1H.
What are the key properties of 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride has a molecular weight of 466.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is sourced from PubChem (CID 67931471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).