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

C22H32N6O — CID 92622325

IUPAC4-[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
SMILESCc1cc(N2CCOCC2)ccc1CN1CCc2nnc([C@@H]3CCCN3)n2CC1
InChIInChI=1S/C22H32N6O/c1-17-15-19(27-11-13-29-14-12-27)5-4-18(17)16-26-8-6-21-24-25-22(28(21)10-9-26)20-3-2-7-23-20/h4-5,15,20,23H,2-3,6-14,16H2,1H3/t20-/m0/s1
InChIKeyUQDOJIRIOCYCFG-FQEVSTJZSA-N
MW396.54 g/mol
LogP1.91
Rot. Bonds4

About 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

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 (PubChem CID 92622325) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID92622325
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name4-[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
SMILESCc1cc(N2CCOCC2)ccc1CN1CCc2nnc([C@@H]3CCCN3)n2CC1
InChIInChI=1S/C22H32N6O/c1-17-15-19(27-11-13-29-14-12-27)5-4-18(17)16-26-8-6-21-24-25-22(28(21)10-9-26)20-3-2-7-23-20/h4-5,15,20,23H,2-3,6-14,16H2,1H3/t20-/m0/s1
InChIKeyUQDOJIRIOCYCFG-FQEVSTJZSA-N
XLogP1.91
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-[(2-methylphenyl)methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834004
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
7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-[(2S)-piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95832936
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
N-(4-fluorophenyl)-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
CID 92622355
3-(azocan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 114239810
3-(azocan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 114239815
N-cyclohexyl-N-methyl-2-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]acetamide
CID 92622197
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 163692702
7-[(3,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45205383
4-[3,5-dimethyl-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200886
7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCOCC2)ccc1CN1CCc2nnc([C@@H]3CCCN3)n2CC1.
What is the InChIKey of 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?
The InChIKey is UQDOJIRIOCYCFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6O/c1-17-15-19(27-11-13-29-14-12-27)5-4-18(17)16-26-8-6-21-24-25-22(28(21)10-9-26)20-3-2-7-23-20/h4-5,15,20,23H,2-3,6-14,16H2,1H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.54 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92622325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).