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

C23H34N6 — CID 155899937

IUPAC3-[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
SMILESCc1cc(N2CCCC2)ccc1CN1CCCC(c2nnc3n2CCNCC3)C1
InChIInChI=1S/C23H34N6/c1-18-15-21(28-12-2-3-13-28)7-6-19(18)16-27-11-4-5-20(17-27)23-26-25-22-8-9-24-10-14-29(22)23/h6-7,15,20,24H,2-5,8-14,16-17H2,1H3
InChIKeyZBTQVSNFWOTYNC-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.71
Rot. Bonds4

About 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

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 (PubChem CID 155899937) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID155899937
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC Name3-[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
SMILESCc1cc(N2CCCC2)ccc1CN1CCCC(c2nnc3n2CCNCC3)C1
InChIInChI=1S/C23H34N6/c1-18-15-21(28-12-2-3-13-28)7-6-19(18)16-27-11-4-5-20(17-27)23-26-25-22-8-9-24-10-14-29(22)23/h6-7,15,20,24H,2-5,8-14,16-17H2,1H3
InChIKeyZBTQVSNFWOTYNC-UHFFFAOYSA-N
XLogP2.71
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
4-[3-methyl-4-[[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]phenyl]morpholine
CID 92622325
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
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
(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-[(3S)-1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 92625171
3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 129481853
3-[1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262938
3-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826025
3-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75870689
(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
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133280853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCCC2)ccc1CN1CCCC(c2nnc3n2CCNCC3)C1.
What is the InChIKey of 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?
The InChIKey is ZBTQVSNFWOTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6/c1-18-15-21(28-12-2-3-13-28)7-6-19(18)16-27-11-4-5-20(17-27)23-26-25-22-8-9-24-10-14-29(22)23/h6-7,15,20,24H,2-5,8-14,16-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 394.57 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155899937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).