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

C22H31N5O — CID 95832936

IUPAC7-[(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
SMILESCOc1cc2c(cc1CN1CCc3nnc([C@@H]4CCCCN4)n3CC1)CCC2
InChIInChI=1S/C22H31N5O/c1-28-20-14-17-6-4-5-16(17)13-18(20)15-26-10-8-21-24-25-22(27(21)12-11-26)19-7-2-3-9-23-19/h13-14,19,23H,2-12,15H2,1H3/t19-/m0/s1
InChIKeyCPDXJQCAHUAOFK-IBGZPJMESA-N
MW381.52 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 95832936) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID95832936
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name7-[(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
SMILESCOc1cc2c(cc1CN1CCc3nnc([C@@H]4CCCCN4)n3CC1)CCC2
InChIInChI=1S/C22H31N5O/c1-28-20-14-17-6-4-5-16(17)13-18(20)15-26-10-8-21-24-25-22(27(21)12-11-26)19-7-2-3-9-23-19/h13-14,19,23H,2-12,15H2,1H3/t19-/m0/s1
InChIKeyCPDXJQCAHUAOFK-IBGZPJMESA-N
XLogP2.65
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
7-[(2-methylphenyl)methyl]-3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834004
7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 92622272
7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 95834003
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
2-[3-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 135102656
2-(3-methoxyphenyl)-1-[3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 95834013
1-[4-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]piperidin-1-yl]ethanone
CID 155498928
(3-methoxyphenyl)-[3-[(2S)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 95834008
7-methoxy-6-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83957040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1CN1CCc3nnc([C@@H]4CCCCN4)n3CC1)CCC2.
What is the InChIKey of 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?
The InChIKey is CPDXJQCAHUAOFK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O/c1-28-20-14-17-6-4-5-16(17)13-18(20)15-26-10-8-21-24-25-22(27(21)12-11-26)19-7-2-3-9-23-19/h13-14,19,23H,2-12,15H2,1H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95832936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).