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

C19H27N5O — CID 110262938

IUPAC3-[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
SMILESCOc1cc(C)ccc1CN1CCCC1c1nnc2n1CCNCC2
InChIInChI=1S/C19H27N5O/c1-14-5-6-15(17(12-14)25-2)13-23-10-3-4-16(23)19-22-21-18-7-8-20-9-11-24(18)19/h5-6,12,16,20H,3-4,7-11,13H2,1-2H3
InChIKeyFPLVPJOLYNLDKJ-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.08
Rot. Bonds4

About 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

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 (PubChem CID 110262938) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID110262938
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name3-[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
SMILESCOc1cc(C)ccc1CN1CCCC1c1nnc2n1CCNCC2
InChIInChI=1S/C19H27N5O/c1-14-5-6-15(17(12-14)25-2)13-23-10-3-4-16(23)19-22-21-18-7-8-20-9-11-24(18)19/h5-6,12,16,20H,3-4,7-11,13H2,1-2H3
InChIKeyFPLVPJOLYNLDKJ-UHFFFAOYSA-N
XLogP2.08
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-[(2R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624873
1-[3-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 95832898
3-[(2R)-1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92625014
3-[1-(cyclopropylmethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262964
3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92624870
4-[(2S)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136860729
3-[(2S)-1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrolidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 92621518
N,N-dimethyl-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methyl]aniline
CID 71989027
2-(2-methoxy-4-methylphenoxy)-1-[(3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 92625239
3-(2-methylphenoxy)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 92624942
N-[6-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]-1,3-thiazol-2-amine
CID 95835668
N-[2-[(2R)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-6-methyl-4-pyridinyl]pyrazin-2-amine
CID 95832802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)ccc1CN1CCCC1c1nnc2n1CCNCC2.
What is the InChIKey of 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?
The InChIKey is FPLVPJOLYNLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-5-6-15(17(12-14)25-2)13-23-10-3-4-16(23)19-22-21-18-7-8-20-9-11-24(18)19/h5-6,12,16,20H,3-4,7-11,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 341.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110262938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).