(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C33H38N2O4 — CID 130294185

About (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294185) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294185
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)c(CN3CCCC3)c2)ccn1
• InChI: InChI=1S/C33H38N2O4/c1-21(33(36)37)32(23-6-7-23)26-8-5-22-10-12-29(39-30(22)18-26)28-11-9-24(25-13-14-34-31(19-25)38-2)17-27(28)20-35-15-3-4-16-35/h5,8-9,11,13-14,17-19,21,23,29,32H,3-4,6-7,10,12,15-16,20H2,1-2H3,(H,36,37)/t21-,29?,32?/m0/s1
• InChIKey: MXXDZEZXYGNQKZ-DSPROJSQSA-N
• XLogP: 6.63
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294185) is (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)c(CN3CCCC3)c2)ccn1.

What is the InChIKey of (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is MXXDZEZXYGNQKZ-DSPROJSQSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-21(33(36)37)32(23-6-7-23)26-8-5-22-10-12-29(39-30(22)18-26)28-11-9-24(25-13-14-34-31(19-25)38-2)17-27(28)20-35-15-3-4-16-35/h5,8-9,11,13-14,17-19,21,23,29,32H,3-4,6-7,10,12,15-16,20H2,1-2H3,(H,36,37)/t21-,29?,32?/m0/s1.

What are the key properties of (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 526.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).