(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C23H26N4O4 — CID 161385598

IUPAC(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccnc(Oc2ccc(C3CN(C(=O)N4CC[C@@H]5OCC(=O)C[C@@H]5C4)C3)cc2)n1
InChIInChI=1S/C23H26N4O4/c1-15-6-8-24-22(25-15)31-20-4-2-16(3-5-20)18-12-27(13-18)23(29)26-9-7-21-17(11-26)10-19(28)14-30-21/h2-6,8,17-18,21H,7,9-14H2,1H3/t17-,21+/m1/s1
InChIKeyVSHLRDIHSUJJBM-UTKZUKDTSA-N
MW422.49 g/mol
LogP2.78
Rot. Bonds3

About (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 161385598) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID161385598
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCc1ccnc(Oc2ccc(C3CN(C(=O)N4CC[C@@H]5OCC(=O)C[C@@H]5C4)C3)cc2)n1
InChIInChI=1S/C23H26N4O4/c1-15-6-8-24-22(25-15)31-20-4-2-16(3-5-20)18-12-27(13-18)23(29)26-9-7-21-17(11-26)10-19(28)14-30-21/h2-6,8,17-18,21H,7,9-14H2,1H3/t17-,21+/m1/s1
InChIKeyVSHLRDIHSUJJBM-UTKZUKDTSA-N
XLogP2.78
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 161385598) is (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is Cc1ccnc(Oc2ccc(C3CN(C(=O)N4CC[C@@H]5OCC(=O)C[C@@H]5C4)C3)cc2)n1.
What is the InChIKey of (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is VSHLRDIHSUJJBM-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-6-8-24-22(25-15)31-20-4-2-16(3-5-20)18-12-27(13-18)23(29)26-9-7-21-17(11-26)10-19(28)14-30-21/h2-6,8,17-18,21H,7,9-14H2,1H3/t17-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 422.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 161385598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).