(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C25H25N5O3 — CID 74224484

IUPAC(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2cccnc2)n1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C25H25N5O3/c31-23(16-29-13-9-21(27-29)18-5-3-10-26-15-18)28-11-7-19(8-12-28)30-24-20-6-2-1-4-17(20)14-22(24)33-25(30)32/h1-6,9-10,13,15,19,22,24H,7-8,11-12,14,16H2/t22-,24+/m0/s1
InChIKeyWZBXKWODSWLKOD-LADGPHEKSA-N
MW443.51 g/mol
LogP3.05
Rot. Bonds4

About (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74224484) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74224484
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(Cn1ccc(-c2cccnc2)n1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C25H25N5O3/c31-23(16-29-13-9-21(27-29)18-5-3-10-26-15-18)28-11-7-19(8-12-28)30-24-20-6-2-1-4-17(20)14-22(24)33-25(30)32/h1-6,9-10,13,15,19,22,24H,7-8,11-12,14,16H2/t22-,24+/m0/s1
InChIKeyWZBXKWODSWLKOD-LADGPHEKSA-N
XLogP3.05
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74224484) is (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(Cn1ccc(-c2cccnc2)n1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1.
What is the InChIKey of (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is WZBXKWODSWLKOD-LADGPHEKSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-23(16-29-13-9-21(27-29)18-5-3-10-26-15-18)28-11-7-19(8-12-28)30-24-20-6-2-1-4-17(20)14-22(24)33-25(30)32/h1-6,9-10,13,15,19,22,24H,7-8,11-12,14,16H2/t22-,24+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 443.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74224484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).