3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C21H30ClN7 — CID 137397470

IUPAC3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3C[C@@H]4CCCN4CC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C21H30ClN7/c22-16-5-3-15(4-6-16)12-19-13-28-9-1-2-18(28)14-29(19)17-7-10-27(11-8-17)21-24-20(23)25-26-21/h3-6,17-19H,1-2,7-14H2,(H3,23,24,25,26)/t18-,19?/m0/s1
InChIKeyFMVOJJFOZGTECJ-OYKVQYDMSA-N
MW415.97 g/mol
LogP2.40
Rot. Bonds4

About 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 137397470) has the molecular formula C21H30ClN7 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID137397470
Molecular FormulaC21H30ClN7
Molecular Weight415.97 g/mol
Exact Mass415.23
IUPAC Name3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3C[C@@H]4CCCN4CC3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C21H30ClN7/c22-16-5-3-15(4-6-16)12-19-13-28-9-1-2-18(28)14-29(19)17-7-10-27(11-8-17)21-24-20(23)25-26-21/h3-6,17-19H,1-2,7-14H2,(H3,23,24,25,26)/t18-,19?/m0/s1
InChIKeyFMVOJJFOZGTECJ-OYKVQYDMSA-N
XLogP2.40
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

3-[4-[(7S,9aR)-7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765771
[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 126642183
3-[4-[(2R)-2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;methanol
CID 145267906
(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 126642089
3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126669628
1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 126669903
3-[4-[(3R)-2-[(4-chlorophenyl)methyl]-3-fluoroazetidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667770
(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide
CID 126668008
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126667866
3-[4-[5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155576976
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 155765999
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-(morpholin-4-ylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765819

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 137397470) is 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3C[C@@H]4CCCN4CC3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FMVOJJFOZGTECJ-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H30ClN7/c22-16-5-3-15(4-6-16)12-19-13-28-9-1-2-18(28)14-29(19)17-7-10-27(11-8-17)21-24-20(23)25-26-21/h3-6,17-19H,1-2,7-14H2,(H3,23,24,25,26)/t18-,19?/m0/s1.
What are the key properties of 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 415.97 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 137397470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).