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

C23H30N2O4 — CID 158781541

IUPAC(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H30N2O4/c26-19-11-17-12-24(10-9-22(17)28-15-19)23(27)25-13-18(14-25)16-5-7-21(8-6-16)29-20-3-1-2-4-20/h5-8,17-18,20,22H,1-4,9-15H2/t17-,22+/m1/s1
InChIKeyIRDJHNMVKUOZPJ-VGSWGCGISA-N
MW398.50 g/mol
LogP3.21
Rot. Bonds3

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

(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158781541) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)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-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158781541
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2C1
InChIInChI=1S/C23H30N2O4/c26-19-11-17-12-24(10-9-22(17)28-15-19)23(27)25-13-18(14-25)16-5-7-21(8-6-16)29-20-3-1-2-4-20/h5-8,17-18,20,22H,1-4,9-15H2/t17-,22+/m1/s1
InChIKeyIRDJHNMVKUOZPJ-VGSWGCGISA-N
XLogP3.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)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-cyclopentyloxyphenyl)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-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158781541) is (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)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-cyclopentyloxyphenyl)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-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(OC5CCCC5)cc4)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is IRDJHNMVKUOZPJ-VGSWGCGISA-N. The full InChI is InChI=1S/C23H30N2O4/c26-19-11-17-12-24(10-9-22(17)28-15-19)23(27)25-13-18(14-25)16-5-7-21(8-6-16)29-20-3-1-2-4-20/h5-8,17-18,20,22H,1-4,9-15H2/t17-,22+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 398.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).