2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C30H37N5O3 — CID 174202625

About 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 174202625) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 174202625
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C(CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)Nc1cccc2ccccc12
• InChI: InChI=1S/C30H37N5O3/c36-29(32-19-27(30(37)38)34-26-13-3-8-21-7-1-2-12-25(21)26)23-10-5-17-35(20-23)18-6-11-24-15-14-22-9-4-16-31-28(22)33-24/h1-3,7-8,12-15,23,27,34H,4-6,9-11,16-20H2,(H,31,33)(H,32,36)(H,37,38)/t23-,27?/m1/s1
• InChIKey: ZYJYLDAVEYODLJ-BRIWLPCBSA-N
• XLogP: 3.92
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 174202625) is 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C(CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)Nc1cccc2ccccc12.

What is the InChIKey of 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is ZYJYLDAVEYODLJ-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H37N5O3/c36-29(32-19-27(30(37)38)34-26-13-3-8-21-7-1-2-12-25(21)26)23-10-5-17-35(20-23)18-6-11-24-15-14-22-9-4-16-31-28(22)33-24/h1-3,7-8,12-15,23,27,34H,4-6,9-11,16-20H2,(H,31,33)(H,32,36)(H,37,38)/t23-,27?/m1/s1.

What are the key properties of 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 515.66 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 174202625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).