1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

C21H29N5O2 — CID 92623765

IUPAC1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOc1cccc(CN2CCC(c3nnc4n3CCN(C(C)=O)CC4)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-16(27)25-11-8-20-22-23-21(26(20)13-12-25)18-6-9-24(10-7-18)15-17-4-3-5-19(14-17)28-2/h3-5,14,18H,6-13,15H2,1-2H3
InChIKeyTYXFRLHILMVTJX-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.07
Rot. Bonds4

About 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone

1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (PubChem CID 92623765) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
PubChem CID92623765
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
SMILESCOc1cccc(CN2CCC(c3nnc4n3CCN(C(C)=O)CC4)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-16(27)25-11-8-20-22-23-21(26(20)13-12-25)18-6-9-24(10-7-18)15-17-4-3-5-19(14-17)28-2/h3-5,14,18H,6-13,15H2,1-2H3
InChIKeyTYXFRLHILMVTJX-UHFFFAOYSA-N
XLogP2.07
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[3-[7-[(3-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 110262100
1-[2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92549841
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]phenol
CID 78833986
(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
2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46469421
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone (CID 92623765) is 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is COc1cccc(CN2CCC(c3nnc4n3CCN(C(C)=O)CC4)CC2)c1.
What is the InChIKey of 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is TYXFRLHILMVTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16(27)25-11-8-20-22-23-21(26(20)13-12-25)18-6-9-24(10-7-18)15-17-4-3-5-19(14-17)28-2/h3-5,14,18H,6-13,15H2,1-2H3.
What are the key properties of 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone?
1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 383.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 92623765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).