3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C21H29N5 — CID 110260260

IUPAC3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC/C(=C\c1ccccc1)CN1CCCC(c2nnc3n2CCNCC3)C1
InChIInChI=1S/C21H29N5/c1-17(14-18-6-3-2-4-7-18)15-25-12-5-8-19(16-25)21-24-23-20-9-10-22-11-13-26(20)21/h2-4,6-7,14,19,22H,5,8-13,15-16H2,1H3/b17-14+
InChIKeyLMFPKOZYVGOJJT-SAPNQHFASA-N
MW351.50 g/mol
LogP2.71
Rot. Bonds4

About 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 110260260) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID110260260
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC/C(=C\c1ccccc1)CN1CCCC(c2nnc3n2CCNCC3)C1
InChIInChI=1S/C21H29N5/c1-17(14-18-6-3-2-4-7-18)15-25-12-5-8-19(16-25)21-24-23-20-9-10-22-11-13-26(20)21/h2-4,6-7,14,19,22H,5,8-13,15-16H2,1H3/b17-14+
InChIKeyLMFPKOZYVGOJJT-SAPNQHFASA-N
XLogP2.71
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

(3S)-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981090
1-(2-methyl-3-phenylprop-2-enyl)piperidin-3-ol
CID 127265628
3-[1-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 155899937
(3R)-1-[(Z)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 86781785
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529
3-[(3R)-1-[(2-pyrrolidin-1-ylphenyl)methyl]piperidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 92625224
(2-methoxy-3-methylphenyl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
CID 92623934
(3-methoxyphenyl)-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidin-1-yl]methanone
CID 92623960
(3R)-N,N-diethyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidine-3-carboxamide
CID 782727
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42947360
[(1R,5S)-3-(2-methyl-3-phenylprop-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 154779546
3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 110260260) is 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is C/C(=C\c1ccccc1)CN1CCCC(c2nnc3n2CCNCC3)C1.
What is the InChIKey of 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is LMFPKOZYVGOJJT-SAPNQHFASA-N. The full InChI is InChI=1S/C21H29N5/c1-17(14-18-6-3-2-4-7-18)15-25-12-5-8-19(16-25)21-24-23-20-9-10-22-11-13-26(20)21/h2-4,6-7,14,19,22H,5,8-13,15-16H2,1H3/b17-14+.
What are the key properties of 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 351.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 110260260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).