(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C18H21N5O — CID 124835905

IUPAC(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)nc1
InChIInChI=1S/C18H21N5O/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3/t15-,16-/m1/s1
InChIKeyLXHZYHURIQSVKN-HZPDHXFCSA-N
MW323.40 g/mol
LogP2.21
Rot. Bonds3

About (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124835905) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124835905
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)nc1
InChIInChI=1S/C18H21N5O/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3/t15-,16-/m1/s1
InChIKeyLXHZYHURIQSVKN-HZPDHXFCSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 98777510
(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 171695406
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 127021826
(3aR,7aR)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124912770
(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024051
(3aS,7aS)-4-phenyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023695
(3aS,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460955
3-[[(3aR,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
CID 124915792
(3aS,7aS)-5-oxo-N-propan-2-yl-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155843095
(3aR,6aS)-N,N-dimethyl-5-oxo-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 125219710
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131645184
(3aS,6aR)-1-[2-(4-fluorophenyl)acetyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386385

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124835905) is (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCc1cnc(N2CC[C@@H]3[C@H]2CCC(=O)N3c2cccnc2)nc1.
What is the InChIKey of (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is LXHZYHURIQSVKN-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-13-10-20-18(21-11-13)22-9-7-16-15(22)5-6-17(24)23(16)14-4-3-8-19-12-14/h3-4,8,10-12,15-16H,2,5-7,9H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 323.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(5-ethylpyrimidin-2-yl)-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124835905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).