6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone

C19H23N5O — CID 138052441

IUPAC6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
SMILESCN(C)c1cnc(C(=O)N2CC3CCCN3Cc3ccccc32)cn1
InChIInChI=1S/C19H23N5O/c1-22(2)18-11-20-16(10-21-18)19(25)24-13-15-7-5-9-23(15)12-14-6-3-4-8-17(14)24/h3-4,6,8,10-11,15H,5,7,9,12-13H2,1-2H3
InChIKeySJGGSKLDGYWROB-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.17
Rot. Bonds2

About 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone

6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone (PubChem CID 138052441) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone.

Molecular Properties

Compound Name6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
PubChem CID138052441
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
SMILESCN(C)c1cnc(C(=O)N2CC3CCCN3Cc3ccccc32)cn1
InChIInChI=1S/C19H23N5O/c1-22(2)18-11-20-16(10-21-18)19(25)24-13-15-7-5-9-23(15)12-14-6-3-4-8-17(14)24/h3-4,6,8,10-11,15H,5,7,9,12-13H2,1-2H3
InChIKeySJGGSKLDGYWROB-UHFFFAOYSA-N
XLogP2.17
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
CID 124614844
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
[5-(dimethylamino)pyrazin-2-yl]-[4-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 138009854
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
(2R)-1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586430
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
CID 96519753
1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 132971574
[(3R)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 42532864
(4-aminophenyl)-(4-cyclohexyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
CID 19608040
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
3,4-dihydro-2H-quinolin-1-yl-[5-(methylamino)pyrazin-2-yl]methanone
CID 107374099

Frequently Asked Questions

What is the IUPAC name of 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone?
The IUPAC name of 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone (CID 138052441) is 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone.
What is the SMILES notation for 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone?
The canonical SMILES for 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone is CN(C)c1cnc(C(=O)N2CC3CCCN3Cc3ccccc32)cn1.
What is the InChIKey of 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone?
The InChIKey is SJGGSKLDGYWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-22(2)18-11-20-16(10-21-18)19(25)24-13-15-7-5-9-23(15)12-14-6-3-4-8-17(14)24/h3-4,6,8,10-11,15H,5,7,9,12-13H2,1-2H3.
What are the key properties of 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone?
6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone has a molecular weight of 337.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone is sourced from PubChem (CID 138052441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).