2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile

C28H28N4O — CID 121380037

IUPAC2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2
InChIInChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)
InChIKeyBTTKTSNRFDGVEO-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.67
Rot. Bonds2

About 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile

2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile (PubChem CID 121380037) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile
PubChem CID121380037
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2
InChIInChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)
InChIKeyBTTKTSNRFDGVEO-UHFFFAOYSA-N
XLogP5.67
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile with MolForge

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Related Compounds

Pantothenate kinase-IN-1
CID 4644254
N-(6-acetamido-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
CID 11532611
4-(3-(6-aminopyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317185
4-(3-(6-(dimethylamino)pyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22318000
N-(6-amino-3-pyridinyl)-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylbenzamide
CID 44571916
5-(3-(2-cyanopropan-2-yl)benzamido)-2-methyl-N-(6-(methylamino)pyridin-3-yl)benzamide
CID 44571965
US10086000, Example 68
CID 121383387
US10086000, Example 101
CID 121383436
N-[(2-cyanophenyl)methyl]-2,2-dimethyl-N-[2-oxo-2-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]ethyl]propanamide
CID 153526103
N-(4-tert-Butylphenyl)-1-(3-cyanopyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 44580000
4-(3-(2-(1H-pyrrol-1-yl)pyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 53324292
2-[4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]phenyl]-2-methylpropanenitrile
CID 168295569

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile (CID 121380037) is 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile is CC(C)(C#N)c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2.
What is the InChIKey of 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile?
The InChIKey is BTTKTSNRFDGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31).
What are the key properties of 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile?
2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile has a molecular weight of 436.56 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]propanenitrile is sourced from PubChem (CID 121380037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).