(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H38N2O4 — CID 145015914

About (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145015914) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145015914
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
• InChI: InChI=1S/C33H38N2O4/c1-22(32(36)37)17-23-5-6-24-8-10-29(39-30(24)18-23)26-7-9-28(25-11-15-34-31(20-25)38-2)27(19-26)21-35-16-4-3-12-33(35)13-14-33/h5-7,9,11,15,18-20,22,29H,3-4,8,10,12-14,16-17,21H2,1-2H3,(H,36,37)/t22-,29?/m0/s1
• InChIKey: OIVFCZXHCGENRH-RBQQCVMASA-N
• XLogP: 6.61
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145015914) is (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1.

What is the InChIKey of (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is OIVFCZXHCGENRH-RBQQCVMASA-N. The full InChI is InChI=1S/C33H38N2O4/c1-22(32(36)37)17-23-5-6-24-8-10-29(39-30(24)18-23)26-7-9-28(25-11-15-34-31(20-25)38-2)27(19-26)21-35-16-4-3-12-33(35)13-14-33/h5-7,9,11,15,18-20,22,29H,3-4,8,10,12-14,16-17,21H2,1-2H3,(H,36,37)/t22-,29?/m0/s1.

What are the key properties of (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 526.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145015914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).