7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C24H26N6O3 — CID 86582704

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Nc3ccnnc3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C24H26N6O3/c1-15-11-17-12-21(32-3)22(33-4)13-20(17)23(29-30(15)24(31)25-2)16-5-7-18(8-6-16)28-19-9-10-26-27-14-19/h5-10,12-15H,11H2,1-4H3,(H,25,31)(H,26,28)
InChIKeyGRTGCQJNHKPCOG-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.58
Rot. Bonds5

About 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 86582704) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID86582704
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Nc3ccnnc3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C24H26N6O3/c1-15-11-17-12-21(32-3)22(33-4)13-20(17)23(29-30(15)24(31)25-2)16-5-7-18(8-6-16)28-19-9-10-26-27-14-19/h5-10,12-15H,11H2,1-4H3,(H,25,31)(H,26,28)
InChIKeyGRTGCQJNHKPCOG-UHFFFAOYSA-N
XLogP3.58
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide with MolForge

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Related Compounds

1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582236
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
7,8-dimethoxy-N,4-dimethyl-1-[4-(trifluoromethylsulfonylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582238
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
7,8-dimethoxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293607
7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73294171
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237517
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 86582704) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Nc3ccnnc3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is GRTGCQJNHKPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15-11-17-12-21(32-3)22(33-4)13-20(17)23(29-30(15)24(31)25-2)16-5-7-18(8-6-16)28-19-9-10-26-27-14-19/h5-10,12-15H,11H2,1-4H3,(H,25,31)(H,26,28).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(pyridazin-4-ylamino)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 86582704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).