(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C19H28N2O2 — CID 124794592

IUPAC(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(CN2CCN3C[C@@H](OCC4CC4)C[C@H]3C2)cc1
InChIInChI=1S/C19H28N2O2/c1-22-18-6-4-15(5-7-18)11-20-8-9-21-13-19(10-17(21)12-20)23-14-16-2-3-16/h4-7,16-17,19H,2-3,8-14H2,1H3/t17-,19-/m0/s1
InChIKeyGASPNUSGLRSTIH-HKUYNNGSSA-N
MW316.44 g/mol
LogP2.38
Rot. Bonds6

About (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124794592) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124794592
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCOc1ccc(CN2CCN3C[C@@H](OCC4CC4)C[C@H]3C2)cc1
InChIInChI=1S/C19H28N2O2/c1-22-18-6-4-15(5-7-18)11-20-8-9-21-13-19(10-17(21)12-20)23-14-16-2-3-16/h4-7,16-17,19H,2-3,8-14H2,1H3/t17-,19-/m0/s1
InChIKeyGASPNUSGLRSTIH-HKUYNNGSSA-N
XLogP2.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(7R,8aS)-2-[(4-methoxyphenyl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124793670
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
1-cyclohexyl-4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazine
CID 178026947
(7R,8aS)-7-(cyclopropylmethoxy)-2-(6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386240
3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-amine
CID 83982840
(7S,8aS)-2-(furan-3-ylmethyl)-7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97377941
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124794592) is (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is COc1ccc(CN2CCN3C[C@@H](OCC4CC4)C[C@H]3C2)cc1.
What is the InChIKey of (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GASPNUSGLRSTIH-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-22-18-6-4-15(5-7-18)11-20-8-9-21-13-19(10-17(21)12-20)23-14-16-2-3-16/h4-7,16-17,19H,2-3,8-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 316.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124794592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).