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

C30H34N2O4 — CID 166978308

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

3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978308) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978308
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC2)ccn1
• InChI: InChI=1S/C30H34N2O4/c1-20(30(33)34)15-21-5-6-22-8-10-27(36-28(22)16-21)24-7-9-26(23-11-12-31-29(18-23)35-2)25(17-24)19-32-13-3-4-14-32/h5-7,9,11-12,16-18,20,27H,3-4,8,10,13-15,19H2,1-2H3,(H,33,34)/t20?,27-/m0/s1
• InChIKey: HGASSOVCGJVVIH-OHMHCFLMSA-N
• XLogP: 5.68
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978308) is 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC2)ccn1.

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

The InChIKey is HGASSOVCGJVVIH-OHMHCFLMSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20(30(33)34)15-21-5-6-22-8-10-27(36-28(22)16-21)24-7-9-26(23-11-12-31-29(18-23)35-2)25(17-24)19-32-13-3-4-14-32/h5-7,9,11-12,16-18,20,27H,3-4,8,10,13-15,19H2,1-2H3,(H,33,34)/t20?,27-/m0/s1.

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

3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).