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

C26H28N4O3 — CID 73294171

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cncc(C)c3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H28N4O3/c1-16-10-21(15-28-14-16)18-6-8-19(9-7-18)25-22-13-24(33-5)23(32-4)12-20(22)11-17(2)30(29-25)26(31)27-3/h6-10,12-15,17H,11H2,1-5H3,(H,27,31)
InChIKeyIHDRVLLDLWTGNH-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.41
Rot. Bonds4

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

7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73294171) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73294171
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3cncc(C)c3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H28N4O3/c1-16-10-21(15-28-14-16)18-6-8-19(9-7-18)25-22-13-24(33-5)23(32-4)12-20(22)11-17(2)30(29-25)26(31)27-3/h6-10,12-15,17H,11H2,1-5H3,(H,27,31)
InChIKeyIHDRVLLDLWTGNH-UHFFFAOYSA-N
XLogP4.41
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73294171) is 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3cncc(C)c3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is IHDRVLLDLWTGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-10-21(15-28-14-16)18-6-8-19(9-7-18)25-22-13-24(33-5)23(32-4)12-20(22)11-17(2)30(29-25)26(31)27-3/h6-10,12-15,17H,11H2,1-5H3,(H,27,31).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-(5-methyl-3-pyridinyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73294171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).