(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C19H26N2O2 — CID 110211195

IUPAC(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC#CCOc1ccc(CN2CC3CCCN3C[C@@H]2C)cc1OC
InChIInChI=1S/C19H26N2O2/c1-4-10-23-18-8-7-16(11-19(18)22-3)13-21-14-17-6-5-9-20(17)12-15(21)2/h1,7-8,11,15,17H,5-6,9-10,12-14H2,2-3H3/t15-,17?/m0/s1
InChIKeyHVVRVTPSJPCGEC-MYJWUSKBSA-N
MW314.43 g/mol
LogP2.38
Rot. Bonds5

About (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 110211195) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID110211195
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC#CCOc1ccc(CN2CC3CCCN3C[C@@H]2C)cc1OC
InChIInChI=1S/C19H26N2O2/c1-4-10-23-18-8-7-16(11-19(18)22-3)13-21-14-17-6-5-9-20(17)12-15(21)2/h1,7-8,11,15,17H,5-6,9-10,12-14H2,2-3H3/t15-,17?/m0/s1
InChIKeyHVVRVTPSJPCGEC-MYJWUSKBSA-N
XLogP2.38
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,8aS)-2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603783
2-[(3S,8aS)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]ethanol
CID 92593447
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
2-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926602
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
(3R)-2-[(2-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211253
4-methoxy-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]aniline
CID 79941103
(3S,8aR)-3-methyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792133
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methanamine
CID 79930626
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 110211195) is (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C#CCOc1ccc(CN2CC3CCCN3C[C@@H]2C)cc1OC.
What is the InChIKey of (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HVVRVTPSJPCGEC-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-10-23-18-8-7-16(11-19(18)22-3)13-21-14-17-6-5-9-20(17)12-15(21)2/h1,7-8,11,15,17H,5-6,9-10,12-14H2,2-3H3/t15-,17?/m0/s1.
What are the key properties of (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 314.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 110211195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).