(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C22H27N7 — CID 124766331

IUPAC(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CCn2nnnc2[C@@H](c2cccnc2)N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C22H27N7/c1-2-6-18(7-3-1)10-13-29-22(24-25-26-29)21(19-8-4-11-23-16-19)28-15-14-27-12-5-9-20(27)17-28/h1-4,6-8,11,16,20-21H,5,9-10,12-15,17H2/t20-,21+/m0/s1
InChIKeyXYYWYLNMDXRUDO-LEWJYISDSA-N
MW389.51 g/mol
LogP2.18
Rot. Bonds6

About (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124766331) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124766331
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1ccc(CCn2nnnc2[C@@H](c2cccnc2)N2CCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C22H27N7/c1-2-6-18(7-3-1)10-13-29-22(24-25-26-29)21(19-8-4-11-23-16-19)28-15-14-27-12-5-9-20(27)17-28/h1-4,6-8,11,16,20-21H,5,9-10,12-15,17H2/t20-,21+/m0/s1
InChIKeyXYYWYLNMDXRUDO-LEWJYISDSA-N
XLogP2.18
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

3-[(R)-(4-benzylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]pyridine
CID 1435783
1-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-cyclohexylpiperazine;1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;1-cyclohexyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;methane;1-methyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 167687220
4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
1-[(R)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-cyclopentylpiperazine
CID 1449106
1-cyclopentyl-4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 3210504
1-[(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-cyclohexylpiperazine;deuteriomethane
CID 167662608
1-cyclohexyl-4-[[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 3213458
1-cyclopentyl-4-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]pentyl]piperazine
CID 7397380
(8aS)-2-[(S)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7140758
1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;deuteriomethane
CID 167557248
5-[(1-benzyltetrazol-5-yl)-(4-cyclobutyl-1,4-diazepan-1-yl)methyl]pyridin-2-amine
CID 68947289
1-[(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-cyclopentylpiperazine
CID 3209706

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124766331) is (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is c1ccc(CCn2nnnc2[C@@H](c2cccnc2)N2CCN3CCC[C@H]3C2)cc1.
What is the InChIKey of (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is XYYWYLNMDXRUDO-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27N7/c1-2-6-18(7-3-1)10-13-29-22(24-25-26-29)21(19-8-4-11-23-16-19)28-15-14-27-12-5-9-20(27)17-28/h1-4,6-8,11,16,20-21H,5,9-10,12-15,17H2/t20-,21+/m0/s1.
What are the key properties of (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 389.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124766331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).