(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C21H20ClN3O2 — CID 155661706

IUPAC(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1cc(N2C[C@H](C)n3ccc(-c4ccnc(C)c4)c3C2=O)ccc1Cl
InChIInChI=1S/C21H20ClN3O2/c1-13-10-15(6-8-23-13)17-7-9-24-14(2)12-25(21(26)20(17)24)16-4-5-18(22)19(11-16)27-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyKRNKAJDKWZFHNZ-AWEZNQCLSA-N
MW381.86 g/mol
LogP4.74
Rot. Bonds3

About (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 155661706) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID155661706
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOc1cc(N2C[C@H](C)n3ccc(-c4ccnc(C)c4)c3C2=O)ccc1Cl
InChIInChI=1S/C21H20ClN3O2/c1-13-10-15(6-8-23-13)17-7-9-24-14(2)12-25(21(26)20(17)24)16-4-5-18(22)19(11-16)27-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyKRNKAJDKWZFHNZ-AWEZNQCLSA-N
XLogP4.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 155661706) is (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COc1cc(N2C[C@H](C)n3ccc(-c4ccnc(C)c4)c3C2=O)ccc1Cl.
What is the InChIKey of (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is KRNKAJDKWZFHNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-10-15(6-8-23-13)17-7-9-24-14(2)12-25(21(26)20(17)24)16-4-5-18(22)19(11-16)27-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 381.86 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-8-(2-methyl-4-pyridinyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 155661706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).