N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide

C20H26N6O2 — CID 110268691

IUPACN-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3nnc(C4CCCN4C)n3CC2)cc1
InChIInChI=1S/C20H26N6O2/c1-14(27)21-16-7-5-15(6-8-16)20(28)25-11-9-18-22-23-19(26(18)13-12-25)17-4-3-10-24(17)2/h5-8,17H,3-4,9-13H2,1-2H3,(H,21,27)
InChIKeyDNVCGLTUZQYWSZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.70
Rot. Bonds3

About N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide

N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide (PubChem CID 110268691) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide
PubChem CID110268691
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC NameN-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3nnc(C4CCCN4C)n3CC2)cc1
InChIInChI=1S/C20H26N6O2/c1-14(27)21-16-7-5-15(6-8-16)20(28)25-11-9-18-22-23-19(26(18)13-12-25)17-4-3-10-24(17)2/h5-8,17H,3-4,9-13H2,1-2H3,(H,21,27)
InChIKeyDNVCGLTUZQYWSZ-UHFFFAOYSA-N
XLogP1.70
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
cyclopentyl-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622280
cyclopentyl-[3-[(2R)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95833920
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622310
1-[3-(1-acetylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262958
1-[3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 110263122
(2,6-dimethoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 92640624
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
N-[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741243
[4-(methoxymethyl)phenyl]-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260219
[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
CID 95833898
1-[3-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624971

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide (CID 110268691) is N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCc3nnc(C4CCCN4C)n3CC2)cc1.
What is the InChIKey of N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide?
The InChIKey is DNVCGLTUZQYWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14(27)21-16-7-5-15(6-8-16)20(28)25-11-9-18-22-23-19(26(18)13-12-25)17-4-3-10-24(17)2/h5-8,17H,3-4,9-13H2,1-2H3,(H,21,27).
What are the key properties of N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide?
N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide has a molecular weight of 382.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-methylpyrrolidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]phenyl]acetamide is sourced from PubChem (CID 110268691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).