3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid

C29H30ClNO6 — CID 171649147

About 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid

3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid (PubChem CID 171649147) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
• PubChem CID: 171649147
• Molecular Formula: C29H30ClNO6
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
• SMILES: C[C@H]1CCC[C@@H](NC(=O)COc2ccc3ccc(C(CC(=O)O)c4cc5c(cc4Cl)OCO5)cc3c2)C1
• InChI: InChI=1S/C29H30ClNO6/c1-17-3-2-4-21(9-17)31-28(32)15-35-22-8-7-18-5-6-19(10-20(18)11-22)23(13-29(33)34)24-12-26-27(14-25(24)30)37-16-36-26/h5-8,10-12,14,17,21,23H,2-4,9,13,15-16H2,1H3,(H,31,32)(H,33,34)/t17-,21+,23?/m0/s1
• InChIKey: RRPLSYUHCGPNAB-LKZDHZESSA-N
• XLogP: 5.90
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid?

The IUPAC name of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid (CID 171649147) is 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid.

What is the SMILES notation for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid?

The canonical SMILES for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid is C[C@H]1CCC[C@@H](NC(=O)COc2ccc3ccc(C(CC(=O)O)c4cc5c(cc4Cl)OCO5)cc3c2)C1.

What is the InChIKey of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid?

The InChIKey is RRPLSYUHCGPNAB-LKZDHZESSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-17-3-2-4-21(9-17)31-28(32)15-35-22-8-7-18-5-6-19(10-20(18)11-22)23(13-29(33)34)24-12-26-27(14-25(24)30)37-16-36-26/h5-8,10-12,14,17,21,23H,2-4,9,13,15-16H2,1H3,(H,31,32)(H,33,34)/t17-,21+,23?/m0/s1.

What are the key properties of 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid?

3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid has a molecular weight of 524.01 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 171649147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).