4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H25N3O3 — CID 53200592

IUPAC4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cccc2c1N(CC(=O)N1CCCCC1)C(=O)C1CCCN1C2=O
InChIInChI=1S/C20H25N3O3/c1-14-7-5-8-15-18(14)23(13-17(24)21-10-3-2-4-11-21)20(26)16-9-6-12-22(16)19(15)25/h5,7-8,16H,2-4,6,9-13H2,1H3
InChIKeyAWNKMQCSLGONDW-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.96
Rot. Bonds2

About 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 53200592) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID53200592
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cccc2c1N(CC(=O)N1CCCCC1)C(=O)C1CCCN1C2=O
InChIInChI=1S/C20H25N3O3/c1-14-7-5-8-15-18(14)23(13-17(24)21-10-3-2-4-11-21)20(26)16-9-6-12-22(16)19(15)25/h5,7-8,16H,2-4,6,9-13H2,1H3
InChIKeyAWNKMQCSLGONDW-UHFFFAOYSA-N
XLogP1.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
2-[(6aS)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 95113876
2-[(6aR)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 95113870
2-[(6aS)-4-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95113879
2-(2-oxo-2-piperidin-1-ylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 78827345
5-(2-oxo-2-thiomorpholin-4-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 78149615
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 7442462
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200545
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7442474
3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200637

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 53200592) is 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is Cc1cccc2c1N(CC(=O)N1CCCCC1)C(=O)C1CCCN1C2=O.
What is the InChIKey of 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is AWNKMQCSLGONDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-7-5-8-15-18(14)23(13-17(24)21-10-3-2-4-11-21)20(26)16-9-6-12-22(16)19(15)25/h5,7-8,16H,2-4,6,9-13H2,1H3.
What are the key properties of 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 355.44 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 53200592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).