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

C19H28N4O2 — CID 98777502

IUPAC(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1
InChIInChI=1S/C19H28N4O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15/h11-12,15-17H,2-10,13H2,1H3/t16-,17-/m0/s1
InChIKeyGRNFDYLSMRQQJF-IRXDYDNUSA-N
MW344.46 g/mol
LogP2.04
Rot. Bonds4

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

(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 98777502) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID98777502
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1
InChIInChI=1S/C19H28N4O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15/h11-12,15-17H,2-10,13H2,1H3/t16-,17-/m0/s1
InChIKeyGRNFDYLSMRQQJF-IRXDYDNUSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 98777502) is (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCc1cnc(N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)nc1.
What is the InChIKey of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is GRNFDYLSMRQQJF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-2-14-11-20-19(21-12-14)22-8-5-17-16(22)3-4-18(24)23(17)13-15-6-9-25-10-7-15/h11-12,15-17H,2-10,13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 344.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(5-ethylpyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 98777502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).