(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C18H21N5O — CID 124797364

IUPAC(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cccc(CN2C[C@H]3CCN(c4cncnc4)C(=O)[C@@H]3C2)n1
InChIInChI=1S/C18H21N5O/c1-13-3-2-4-15(21-13)10-22-9-14-5-6-23(18(24)17(14)11-22)16-7-19-12-20-8-16/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyYGJCREIEXTYITE-RHSMWYFYSA-N
MW323.40 g/mol
LogP1.66
Rot. Bonds3

About (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 124797364) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID124797364
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cccc(CN2C[C@H]3CCN(c4cncnc4)C(=O)[C@@H]3C2)n1
InChIInChI=1S/C18H21N5O/c1-13-3-2-4-15(21-13)10-22-9-14-5-6-23(18(24)17(14)11-22)16-7-19-12-20-8-16/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyYGJCREIEXTYITE-RHSMWYFYSA-N
XLogP1.66
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 155843818
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124795494
2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134071488
2-[(6-methyl-2-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155857370
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376749
(3aS,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812971
(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805078
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124815355
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
N-[2-oxo-2-(4-oxo-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)ethyl]acetamide
CID 134071493
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 124797364) is (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1cccc(CN2C[C@H]3CCN(c4cncnc4)C(=O)[C@@H]3C2)n1.
What is the InChIKey of (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is YGJCREIEXTYITE-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-3-2-4-15(21-13)10-22-9-14-5-6-23(18(24)17(14)11-22)16-7-19-12-20-8-16/h2-4,7-8,12,14,17H,5-6,9-11H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 323.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 124797364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).