2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid

C24H25NO5 — CID 71500634

About 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid

2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid (PubChem CID 71500634) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
• PubChem CID: 71500634
• Molecular Formula: C24H25NO5
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.17
• IUPAC Name: 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid
• SMILES: CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@@H](CC(=O)O)C2
• InChI: InChI=1S/C24H25NO5/c1-2-30-23(29)24-12-6-11-20(24)25(22(28)18(14-24)13-21(26)27)15-17-9-5-8-16-7-3-4-10-19(16)17/h3-5,7-11,18H,2,6,12-15H2,1H3,(H,26,27)/t18-,24-/m0/s1
• InChIKey: BYGOKGJNOWIBME-UUOWRZLLSA-N
• XLogP: 3.89
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid (CID 71500634) is 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid is CCOC(=O)[C@]12CCC=C1N(Cc1cccc3ccccc13)C(=O)[C@@H](CC(=O)O)C2.

What is the InChIKey of 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?

The InChIKey is BYGOKGJNOWIBME-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H25NO5/c1-2-30-23(29)24-12-6-11-20(24)25(22(28)18(14-24)13-21(26)27)15-17-9-5-8-16-7-3-4-10-19(16)17/h3-5,7-11,18H,2,6,12-15H2,1H3,(H,26,27)/t18-,24-/m0/s1.

What are the key properties of 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid?

2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4aS)-4a-ethoxycarbonyl-1-(naphthalen-1-ylmethyl)-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71500634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).