(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C27H34N4O3 — CID 146608952

About (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146608952) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146608952
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1ccccc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
• InChI: InChI=1S/C27H34N4O3/c32-26(22-12-16-31(18-22)24(27(33)34)20-5-2-1-3-6-20)30-14-10-19(11-15-30)17-23-9-8-21-7-4-13-28-25(21)29-23/h1-3,5-6,8-9,19,22,24H,4,7,10-18H2,(H,28,29)(H,33,34)/t22-,24+/m1/s1
• InChIKey: XLTRKHRFWIKWCL-VWNXMTODSA-N
• XLogP: 3.37
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 146608952) is (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1.

What is the InChIKey of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is XLTRKHRFWIKWCL-VWNXMTODSA-N. The full InChI is InChI=1S/C27H34N4O3/c32-26(22-12-16-31(18-22)24(27(33)34)20-5-2-1-3-6-20)30-14-10-19(11-15-30)17-23-9-8-21-7-4-13-28-25(21)29-23/h1-3,5-6,8-9,19,22,24H,4,7,10-18H2,(H,28,29)(H,33,34)/t22-,24+/m1/s1.

What are the key properties of (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 462.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146608952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).