(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid

C28H36N6O3 — CID 174336825

About (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid

(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (PubChem CID 174336825) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
• PubChem CID: 174336825
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
• SMILES: O=C(O)[C@@H](CCO[C@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)Nc1ncnc2ccccc12
• InChI: InChI=1S/C28H36N6O3/c35-28(36)25(33-27-23-9-1-2-10-24(23)30-19-31-27)13-17-37-22-8-5-16-34(18-22)15-4-7-21-12-11-20-6-3-14-29-26(20)32-21/h1-2,9-12,19,22,25H,3-8,13-18H2,(H,29,32)(H,35,36)(H,30,31,33)/t22-,25+/m0/s1
• InChIKey: YCCKJBJFGKPSRQ-WIOPSUGQSA-N
• XLogP: 3.75
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?

The IUPAC name of (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (CID 174336825) is (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.

What is the SMILES notation for (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?

The canonical SMILES for (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is O=C(O)[C@@H](CCO[C@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)Nc1ncnc2ccccc12.

What is the InChIKey of (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?

The InChIKey is YCCKJBJFGKPSRQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H36N6O3/c35-28(36)25(33-27-23-9-1-2-10-24(23)30-19-31-27)13-17-37-22-8-5-16-34(18-22)15-4-7-21-12-11-20-6-3-14-29-26(20)32-21/h1-2,9-12,19,22,25H,3-8,13-18H2,(H,29,32)(H,35,36)(H,30,31,33)/t22-,25+/m0/s1.

What are the key properties of (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?

(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid has a molecular weight of 504.64 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is sourced from PubChem (CID 174336825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).