N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide

C21H22N4O2 — CID 131695835

IUPACN-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide
SMILESCNC(=O)CC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1
InChIInChI=1S/C21H22N4O2/c1-22-20(26)9-15-12-24-8-4-6-18(24)14-25(13-15)21(27)17-10-16-5-2-3-7-19(16)23-11-17/h2-8,10-11,15H,9,12-14H2,1H3,(H,22,26)
InChIKeyAPXXGNJMHYAUDG-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.44
Rot. Bonds3

About N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide

N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide (PubChem CID 131695835) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide
PubChem CID131695835
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide
SMILESCNC(=O)CC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1
InChIInChI=1S/C21H22N4O2/c1-22-20(26)9-15-12-24-8-4-6-18(24)14-25(13-15)21(27)17-10-16-5-2-3-7-19(16)23-11-17/h2-8,10-11,15H,9,12-14H2,1H3,(H,22,26)
InChIKeyAPXXGNJMHYAUDG-UHFFFAOYSA-N
XLogP2.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-3-ylmethanone
CID 131695848
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847927
2-[2-(4-fluoro-2-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide
CID 131696145
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
CID 131696025
N-[(3R,4R)-4-hydroxy-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132999
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
CID 131695755
1-benzofuran-2-yl-[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131695648
2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
(2-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124961648
[(2S)-2-[3-(methylamino)pyrazin-2-yl]morpholin-4-yl]-quinolin-3-ylmethanone
CID 125018611
[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 133139281
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide?
The IUPAC name of N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide (CID 131695835) is N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide.
What is the SMILES notation for N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide?
The canonical SMILES for N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide is CNC(=O)CC1CN(C(=O)c2cnc3ccccc3c2)Cc2cccn2C1.
What is the InChIKey of N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide?
The InChIKey is APXXGNJMHYAUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-22-20(26)9-15-12-24-8-4-6-18(24)14-25(13-15)21(27)17-10-16-5-2-3-7-19(16)23-11-17/h2-8,10-11,15H,9,12-14H2,1H3,(H,22,26).
What are the key properties of N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide?
N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(quinoline-3-carbonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]acetamide is sourced from PubChem (CID 131695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).