5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride

C29H24ClN5O3 — CID 121330664

IUPAC5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
SMILESCOc1cccc(Cn2ccnc2-c2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)n1.Cl
InChIInChI=1S/C29H23N5O3.ClH/c1-37-26-8-4-6-21(31-26)18-33-16-15-30-29(33)20-9-12-22(13-10-20)34-24-14-11-19-5-2-3-7-23(19)28(24)32-25(35)17-27(34)36;/h2-16H,17-18H2,1H3,(H,32,35);1H
InChIKeyGAEVTAIWMYHDCY-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.58
Rot. Bonds5

About 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride

5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride (PubChem CID 121330664) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
PubChem CID121330664
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
SMILESCOc1cccc(Cn2ccnc2-c2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)n1.Cl
InChIInChI=1S/C29H23N5O3.ClH/c1-37-26-8-4-6-21(31-26)18-33-16-15-30-29(33)20-9-12-22(13-10-20)34-24-14-11-19-5-2-3-7-23(19)28(24)32-25(35)17-27(34)36;/h2-16H,17-18H2,1H3,(H,32,35);1H
InChIKeyGAEVTAIWMYHDCY-UHFFFAOYSA-N
XLogP5.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The IUPAC name of 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride (CID 121330664) is 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride is COc1cccc(Cn2ccnc2-c2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)n1.Cl.
What is the InChIKey of 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The InChIKey is GAEVTAIWMYHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3.ClH/c1-37-26-8-4-6-21(31-26)18-33-16-15-30-29(33)20-9-12-22(13-10-20)34-24-14-11-19-5-2-3-7-23(19)28(24)32-25(35)17-27(34)36;/h2-16H,17-18H2,1H3,(H,32,35);1H.
What are the key properties of 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride has a molecular weight of 526.00 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride is sourced from PubChem (CID 121330664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).