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

C22H31N5O2 — CID 92623782

IUPAC[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCc3nnc(C4CCN(C)CC4)n3CC1)CCCC2
InChIInChI=1S/C22H31N5O2/c1-15-20(17-5-3-4-6-18(17)29-15)22(28)26-12-9-19-23-24-21(27(19)14-13-26)16-7-10-25(2)11-8-16/h16H,3-14H2,1-2H3
InChIKeyCAVMCELOVONKMX-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.57
Rot. Bonds2

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

[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (PubChem CID 92623782) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
PubChem CID92623782
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(c1C(=O)N1CCc3nnc(C4CCN(C)CC4)n3CC1)CCCC2
InChIInChI=1S/C22H31N5O2/c1-15-20(17-5-3-4-6-18(17)29-15)22(28)26-12-9-19-23-24-21(27(19)14-13-26)16-7-10-25(2)11-8-16/h16H,3-14H2,1-2H3
InChIKeyCAVMCELOVONKMX-UHFFFAOYSA-N
XLogP2.57
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)pyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95833815
(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
(4aS,9aS)-7-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127073
(2-methyl-1-benzofuran-5-yl)-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 110260221
(4aS,7aS)-4-methyl-6-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139956
2-methyl-1-[3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 146048470
[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
5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 167911206
2,2-dimethyl-1-[3-(1-methylpiperidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 110260197
1-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 92624089
N-cyclopentyl-3-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 110197128

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone (CID 92623782) is [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is Cc1oc2c(c1C(=O)N1CCc3nnc(C4CCN(C)CC4)n3CC1)CCCC2.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
The InChIKey is CAVMCELOVONKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15-20(17-5-3-4-6-18(17)29-15)22(28)26-12-9-19-23-24-21(27(19)14-13-26)16-7-10-25(2)11-8-16/h16H,3-14H2,1-2H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone?
[3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone has a molecular weight of 397.52 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 92623782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).