1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

C21H26N6O — CID 97413618

IUPAC1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C21H26N6O/c28-21(17-5-6-18-16(13-17)7-8-22-18)26-11-4-12-27-19(23-24-20(27)15-26)14-25-9-2-1-3-10-25/h5-8,13,22H,1-4,9-12,14-15H2
InChIKeyCFRHUHLTTDLNSU-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.79
Rot. Bonds3

About 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone

1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (PubChem CID 97413618) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Name1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
PubChem CID97413618
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCn2c(CN3CCCCC3)nnc2C1
InChIInChI=1S/C21H26N6O/c28-21(17-5-6-18-16(13-17)7-8-22-18)26-11-4-12-27-19(23-24-20(27)15-26)14-25-9-2-1-3-10-25/h5-8,13,22H,1-4,9-12,14-15H2
InChIKeyCFRHUHLTTDLNSU-UHFFFAOYSA-N
XLogP2.79
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-ethylphenyl)-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857318
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70752590
1H-indol-5-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471207
(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 17479393
[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137335812
[(3S)-3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70335662
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
3H-benzimidazol-5-yl-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 56780111
N-[(3,4-dichlorophenyl)methyl]-1-(1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 42650272
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
(3R)-N-(4-acetamidophenyl)-1-(1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 41087933
1H-indol-5-yl-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185116

Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone (CID 97413618) is 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is O=C(c1ccc2[nH]ccc2c1)N1CCCn2c(CN3CCCCC3)nnc2C1.
What is the InChIKey of 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
The InChIKey is CFRHUHLTTDLNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c28-21(17-5-6-18-16(13-17)7-8-22-18)26-11-4-12-27-19(23-24-20(27)15-26)14-25-9-2-1-3-10-25/h5-8,13,22H,1-4,9-12,14-15H2.
What are the key properties of 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone?
1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 97413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).