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

C22H31N5O — CID 92625014

IUPAC3-[(2R)-1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1cc(OC2CCCC2)ccc1CN1CCC[C@@H]1c1nnc2n1CCNCC2
InChIInChI=1S/C22H31N5O/c1-2-5-18(4-1)28-19-9-7-17(8-10-19)16-26-14-3-6-20(26)22-25-24-21-11-12-23-13-15-27(21)22/h7-10,18,20,23H,1-6,11-16H2/t20-/m1/s1
InChIKeyIUJVKXWORTZBHH-HXUWFJFHSA-N
MW381.52 g/mol
LogP3.08
Rot. Bonds5

About 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

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 (PubChem CID 92625014) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2R)-1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID92625014
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name3-[(2R)-1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESc1cc(OC2CCCC2)ccc1CN1CCC[C@@H]1c1nnc2n1CCNCC2
InChIInChI=1S/C22H31N5O/c1-2-5-18(4-1)28-19-9-7-17(8-10-19)16-26-14-3-6-20(26)22-25-24-21-11-12-23-13-15-27(21)22/h7-10,18,20,23H,1-6,11-16H2/t20-/m1/s1
InChIKeyIUJVKXWORTZBHH-HXUWFJFHSA-N
XLogP3.08
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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
3-[1-(2-cycloheptyloxyethyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 102557998
3-[1-[(3-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826452
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
1-piperazin-1-yl-3-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120982605
1-[(3-cyclopentyloxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910845
1-[[4-(thian-3-yloxy)phenyl]methyl]piperazine
CID 117472448
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
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
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(OC2CCCC2)ccc1CN1CCC[C@@H]1c1nnc2n1CCNCC2.
What is the InChIKey of 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?
The InChIKey is IUJVKXWORTZBHH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-5-18(4-1)28-19-9-7-17(8-10-19)16-26-14-3-6-20(26)22-25-24-21-11-12-23-13-15-27(21)22/h7-10,18,20,23H,1-6,11-16H2/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 381.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92625014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).