2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C21H30N6O — CID 650070

IUPAC2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccccc1C(c1nnnn1C1CCCC1)N1CCN2CCCC2C1
InChIInChI=1S/C21H30N6O/c1-28-19-11-5-4-10-18(19)20(26-14-13-25-12-6-9-17(25)15-26)21-22-23-24-27(21)16-7-2-3-8-16/h4-5,10-11,16-17,20H,2-3,6-9,12-15H2,1H3
InChIKeyKIAHCJHCLBPRHD-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.67
Rot. Bonds5

About 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 650070) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID650070
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccccc1C(c1nnnn1C1CCCC1)N1CCN2CCCC2C1
InChIInChI=1S/C21H30N6O/c1-28-19-11-5-4-10-18(19)20(26-14-13-25-12-6-9-17(25)15-26)21-22-23-24-27(21)16-7-2-3-8-16/h4-5,10-11,16-17,20H,2-3,6-9,12-15H2,1H3
InChIKeyKIAHCJHCLBPRHD-UHFFFAOYSA-N
XLogP2.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-azepane
CID 646332
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-4-methyl-piperidine
CID 646517
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195
1-[(2-Methoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-azepane
CID 3229264
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 6602630
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Cyclopentyl-4-{[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602647
1-Cyclopentyl-4-{(2,5-dimethoxy-phenyl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 6602686
1-Cyclopentyl-4-[(4-methoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603101
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-methyl-piperidine
CID 6603172
1-Ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 16192914
1-[(2,3-Dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 16192937

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 650070) is 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccccc1C(c1nnnn1C1CCCC1)N1CCN2CCCC2C1.
What is the InChIKey of 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is KIAHCJHCLBPRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-28-19-11-5-4-10-18(19)20(26-14-13-25-12-6-9-17(25)15-26)21-22-23-24-27(21)16-7-2-3-8-16/h4-5,10-11,16-17,20H,2-3,6-9,12-15H2,1H3.
What are the key properties of 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 382.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 650070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).