2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C28H35N7O3 — CID 156506370

IUPAC2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)N3CC4CC3C4)CC2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-24-10-6-9-23(26(24)38-2)25(27-29-30-31-35(27)12-11-20-7-4-3-5-8-20)32-13-15-33(16-14-32)28(36)34-19-21-17-22(34)18-21/h3-10,21-22,25H,11-19H2,1-2H3
InChIKeyFRJNJLQYFJQPBT-UHFFFAOYSA-N
MW517.63 g/mol
LogP2.85
Rot. Bonds8

About 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 156506370) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID156506370
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)N3CC4CC3C4)CC2)c1OC
InChIInChI=1S/C28H35N7O3/c1-37-24-10-6-9-23(26(24)38-2)25(27-29-30-31-35(27)12-11-20-7-4-3-5-8-20)32-13-15-33(16-14-32)28(36)34-19-21-17-22(34)18-21/h3-10,21-22,25H,11-19H2,1-2H3
InChIKeyFRJNJLQYFJQPBT-UHFFFAOYSA-N
XLogP2.85
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506633
1-ethyl-4-[(R)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 7397427
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209350
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 3209730
1-[(R)-(2-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1449183
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 156506370) is 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C(=O)N3CC4CC3C4)CC2)c1OC.
What is the InChIKey of 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is FRJNJLQYFJQPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-37-24-10-6-9-23(26(24)38-2)25(27-29-30-31-35(27)12-11-20-7-4-3-5-8-20)32-13-15-33(16-14-32)28(36)34-19-21-17-22(34)18-21/h3-10,21-22,25H,11-19H2,1-2H3.
What are the key properties of 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 517.63 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156506370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).