(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C22H28N6O — CID 92622057

IUPAC(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1cccc2[nH]c(C(=O)N3CCc4nnc([C@H]5CCCCN5C)n4CC3)cc12
InChIInChI=1S/C22H28N6O/c1-15-6-5-7-17-16(15)14-18(23-17)22(29)27-11-9-20-24-25-21(28(20)13-12-27)19-8-3-4-10-26(19)2/h5-7,14,19,23H,3-4,8-13H2,1-2H3/t19-/m1/s1
InChIKeyBGYSCSHRVWQVEI-LJQANCHMSA-N
MW392.51 g/mol
LogP2.92
Rot. Bonds2

About (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 92622057) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID92622057
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCc1cccc2[nH]c(C(=O)N3CCc4nnc([C@H]5CCCCN5C)n4CC3)cc12
InChIInChI=1S/C22H28N6O/c1-15-6-5-7-17-16(15)14-18(23-17)22(29)27-11-9-20-24-25-21(28(20)13-12-27)19-8-3-4-10-26(19)2/h5-7,14,19,23H,3-4,8-13H2,1-2H3/t19-/m1/s1
InChIKeyBGYSCSHRVWQVEI-LJQANCHMSA-N
XLogP2.92
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

(2-methoxy-3-methylphenyl)-[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 92622199
1-[3-[(2S)-1-(4-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95833825
(3-methoxyphenyl)-[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 92622317
(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
[3-[(2S)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92622300
(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
(4,6-dimethyl-1H-indol-2-yl)-[(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 97221613
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
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
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
(2-methyl-1H-indol-3-yl)-[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92623778

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 92622057) is (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is Cc1cccc2[nH]c(C(=O)N3CCc4nnc([C@H]5CCCCN5C)n4CC3)cc12.
What is the InChIKey of (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is BGYSCSHRVWQVEI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15-6-5-7-17-16(15)14-18(23-17)22(29)27-11-9-20-24-25-21(28(20)13-12-27)19-8-3-4-10-26(19)2/h5-7,14,19,23H,3-4,8-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 392.51 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1H-indol-2-yl)-[3-[(2R)-1-methylpiperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 92622057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).