2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride

C27H24Cl2N4O2 — CID 90466736

IUPAC2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride
SMILESCCc1ncccc1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1.Cl.Cl
InChIInChI=1S/C27H22N4O2.2ClH/c1-2-23-21(8-5-15-28-23)27(33)30-19-12-9-18(10-13-19)25-22-14-11-17-6-3-4-7-20(17)26(22)31-24(32)16-29-25;;/h3-15H,2,16H2,1H3,(H,30,33)(H,31,32);2*1H
InChIKeyCQVZGJMOHTYNEQ-UHFFFAOYSA-N
MW507.42 g/mol
LogP5.68
Rot. Bonds4

About 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride

2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 90466736) has the molecular formula C27H24Cl2N4O2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride
PubChem CID90466736
Molecular FormulaC27H24Cl2N4O2
Molecular Weight507.42 g/mol
Exact Mass506.13
IUPAC Name2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride
SMILESCCc1ncccc1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1.Cl.Cl
InChIInChI=1S/C27H22N4O2.2ClH/c1-2-23-21(8-5-15-28-23)27(33)30-19-12-9-18(10-13-19)25-22-14-11-17-6-3-4-7-20(17)26(22)31-24(32)16-29-25;;/h3-15H,2,16H2,1H3,(H,30,33)(H,31,32);2*1H
InChIKeyCQVZGJMOHTYNEQ-UHFFFAOYSA-N
XLogP5.68
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[4-(aminomethyl)phenyl]quinoline-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride (CID 90466736) is 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride is CCc1ncccc1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1.Cl.Cl.
What is the InChIKey of 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is CQVZGJMOHTYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2.2ClH/c1-2-23-21(8-5-15-28-23)27(33)30-19-12-9-18(10-13-19)25-22-14-11-17-6-3-4-7-20(17)26(22)31-24(32)16-29-25;;/h3-15H,2,16H2,1H3,(H,30,33)(H,31,32);2*1H.
What are the key properties of 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride?
2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 507.42 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 90466736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).