9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one

C21H22N4O — CID 129117089

IUPAC9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESCC1c2ccc(-c3ccc(N(C)C)nc3)cc2-n2cccc2C(=O)N1C
InChIInChI=1S/C21H22N4O/c1-14-17-9-7-15(16-8-10-20(22-13-16)23(2)3)12-19(17)25-11-5-6-18(25)21(26)24(14)4/h5-14H,1-4H3
InChIKeyKNMRNUWNHVHGJA-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.75
Rot. Bonds2

About 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one

9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one (PubChem CID 129117089) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one
PubChem CID129117089
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESCC1c2ccc(-c3ccc(N(C)C)nc3)cc2-n2cccc2C(=O)N1C
InChIInChI=1S/C21H22N4O/c1-14-17-9-7-15(16-8-10-20(22-13-16)23(2)3)12-19(17)25-11-5-6-18(25)21(26)24(14)4/h5-14H,1-4H3
InChIKeyKNMRNUWNHVHGJA-UHFFFAOYSA-N
XLogP3.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
5'-methyl-9'-[6-(trifluoromethyl)-3-pyridinyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117191
6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridin-4-one
CID 22137717
2-amino-N-[[3-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]-N-methylacetamide
CID 70572704
2-[6-(dimethylamino)-3-pyridinyl]thioxanthen-9-one
CID 25011558
N,N-dimethyl-5-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pyridin-2-amine
CID 122567575
3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile
CID 142469604
5-(furan-2-yl)-N,N-dimethylpyridin-2-amine
CID 91664813
5-(1,3-benzothiazol-5-yl)-N,N-dimethylpyridin-2-amine
CID 59282921
5-[3-(1,1-dioxothian-4-yl)-1H-indol-5-yl]-N,N-dimethylpyridin-2-amine
CID 141221062
N-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-8-hydroxy-2-oxochromene-3-carboxamide
CID 86650433
5-[6-(dimethylamino)-3-pyridinyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 54761749

Frequently Asked Questions

What is the IUPAC name of 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The IUPAC name of 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one (CID 129117089) is 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one.
What is the SMILES notation for 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The canonical SMILES for 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one is CC1c2ccc(-c3ccc(N(C)C)nc3)cc2-n2cccc2C(=O)N1C.
What is the InChIKey of 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The InChIKey is KNMRNUWNHVHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-17-9-7-15(16-8-10-20(22-13-16)23(2)3)12-19(17)25-11-5-6-18(25)21(26)24(14)4/h5-14H,1-4H3.
What are the key properties of 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one?
9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one has a molecular weight of 346.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(dimethylamino)-3-pyridinyl]-5,6-dimethyl-6H-pyrrolo[1,2-a][1,4]benzodiazepin-4-one is sourced from PubChem (CID 129117089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).