2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C21H27N3O3 — CID 53200545

IUPAC2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2CC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H27N3O3/c1-14-7-8-17-16(11-14)20(26)23-10-4-6-18(23)21(27)24(17)13-19(25)22-9-3-5-15(2)12-22/h7-8,11,15,18H,3-6,9-10,12-13H2,1-2H3
InChIKeyUGRDXKJLXANAST-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.20
Rot. Bonds2

About 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 53200545) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID53200545
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2CC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H27N3O3/c1-14-7-8-17-16(11-14)20(26)23-10-4-6-18(23)21(27)24(17)13-19(25)22-9-3-5-15(2)12-22/h7-8,11,15,18H,3-6,9-10,12-13H2,1-2H3
InChIKeyUGRDXKJLXANAST-UHFFFAOYSA-N
XLogP2.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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-[(6aR)-2-methyl-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95113769
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119593987
5-(2-oxo-2-thiomorpholin-4-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 78149615
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
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
2-[hydroxy(oxido)amino]-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 22210321
2-[2-(3-methylphenyl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 47065520
1',7-dimethyl-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213276
(5S)-5-methyl-5-(4-methylphenyl)-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7178929

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 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) is 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is Cc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2CC(=O)N1CCCC(C)C1.
What is the InChIKey of 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is UGRDXKJLXANAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-7-8-17-16(11-14)20(26)23-10-4-6-18(23)21(27)24(17)13-19(25)22-9-3-5-15(2)12-22/h7-8,11,15,18H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 369.47 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 53200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).