7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

C28H32N2O4 — CID 146504697

About 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid

7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (PubChem CID 146504697) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• PubChem CID: 146504697
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
• SMILES: O=C(O)C1CCNc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ccc21
• InChI: InChI=1S/C28H32N2O4/c31-26(25-2-1-15-34-25)30-13-10-28(11-14-30)17-23(28)19-5-3-18(4-6-19)20-7-8-21-22(27(32)33)9-12-29-24(21)16-20/h3-8,16,22-23,25,29H,1-2,9-15,17H2,(H,32,33)/t22?,23-,25-/m1/s1
• InChIKey: KXJCQLXBRSUROL-VCGBWKKMSA-N
• XLogP: 4.61
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?

The IUPAC name of 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid (CID 146504697) is 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid.

What is the SMILES notation for 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?

The canonical SMILES for 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is O=C(O)C1CCNc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)ccc21.

What is the InChIKey of 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?

The InChIKey is KXJCQLXBRSUROL-VCGBWKKMSA-N. The full InChI is InChI=1S/C28H32N2O4/c31-26(25-2-1-15-34-25)30-13-10-28(11-14-30)17-23(28)19-5-3-18(4-6-19)20-7-8-21-22(27(32)33)9-12-29-24(21)16-20/h3-8,16,22-23,25,29H,1-2,9-15,17H2,(H,32,33)/t22?,23-,25-/m1/s1.

What are the key properties of 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid?

7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 146504697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).