(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C19H27ClN2O3 — CID 137342357

IUPAC(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCCOc1c(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc(Cl)cc1OC
InChIInChI=1S/C19H27ClN2O3/c1-4-8-25-18-14(9-15(20)10-17(18)24-3)11-21-12-16-6-5-7-22(16)19(23)13(21)2/h9-10,13,16H,4-8,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyVFYLLKPCABUSGJ-BBRMVZONSA-N
MW366.89 g/mol
LogP3.33
Rot. Bonds6

About (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137342357) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137342357
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCCCOc1c(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc(Cl)cc1OC
InChIInChI=1S/C19H27ClN2O3/c1-4-8-25-18-14(9-15(20)10-17(18)24-3)11-21-12-16-6-5-7-22(16)19(23)13(21)2/h9-10,13,16H,4-8,11-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyVFYLLKPCABUSGJ-BBRMVZONSA-N
XLogP3.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-cyclopropyl-2-methylpiperazine
CID 157017128
(3R,8aR)-3-methyl-2-[(2,4,5-trifluorophenyl)methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335293
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719
(3S,8aS)-2-[(3-chloro-1H-indol-2-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137344874
(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 99950516
2-[[(3R,8aR)-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoic acid
CID 137336203
(3R,8aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337487
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70785122
(2R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-2-(ethoxymethyl)pyrrolidine
CID 99943979
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
(3R,8aS)-2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 138383366
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137342357) is (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CCCOc1c(CN2C[C@@H]3CCCN3C(=O)[C@@H]2C)cc(Cl)cc1OC.
What is the InChIKey of (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is VFYLLKPCABUSGJ-BBRMVZONSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-4-8-25-18-14(9-15(20)10-17(18)24-3)11-21-12-16-6-5-7-22(16)19(23)13(21)2/h9-10,13,16H,4-8,11-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 366.89 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137342357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).