sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate

C33H37N2NaO3 — CID 161405725

About sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate

sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate (PubChem CID 161405725) has the molecular formula C33H37N2NaO3 and a molecular weight of 532.66 g/mol. Its IUPAC name is sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate.

Molecular Properties

• Compound Name: sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
• PubChem CID: 161405725
• Molecular Formula: C33H37N2NaO3
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.27
• IUPAC Name: sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
• SMILES: Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(CN3CCCC3)c2)ccn1.[Na+]
• InChI: InChI=1S/C33H38N2O3.Na/c1-21-17-26(13-14-34-21)25-9-11-29(28(18-25)20-35-15-3-4-16-35)30-12-10-23-5-8-27(19-31(23)38-30)32(24-6-7-24)22(2)33(36)37;/h5,8-9,11,13-14,17-19,22,24,30,32H,3-4,6-7,10,12,15-16,20H2,1-2H3,(H,36,37);/q;+1/p-1/t22-,30?,32-;/m0./s1
• InChIKey: JZMUNLGECZIZGA-ZLMVVCINSA-M
• XLogP: 2.60
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate (CID 161405725) is sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate.

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

The canonical SMILES for sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate is Cc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(CN3CCCC3)c2)ccn1.[Na+].

What is the InChIKey of sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate?

The InChIKey is JZMUNLGECZIZGA-ZLMVVCINSA-M. The full InChI is InChI=1S/C33H38N2O3.Na/c1-21-17-26(13-14-34-21)25-9-11-29(28(18-25)20-35-15-3-4-16-35)30-12-10-23-5-8-27(19-31(23)38-30)32(24-6-7-24)22(2)33(36)37;/h5,8-9,11,13-14,17-19,22,24,30,32H,3-4,6-7,10,12,15-16,20H2,1-2H3,(H,36,37);/q;+1/p-1/t22-,30?,32-;/m0./s1.

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

sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate has a molecular weight of 532.66 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[2-[4-(2-methyl-4-pyridinyl)-2-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate is sourced from PubChem (CID 161405725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).