3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane

C33H39N3O4 — CID 145015917

About 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane

3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane (PubChem CID 145015917) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane.

Molecular Properties

• Compound Name: 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane
• PubChem CID: 145015917
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane
• SMILES: C1CC1.CCN(C)Cc1cc(C2CCc3ccc(CC(C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1C#N
• InChI: InChI=1S/C30H33N3O4.C3H6/c1-5-33(3)18-23-14-22(8-10-25(23)26-15-29(36-4)32-17-24(26)16-31)27-11-9-21-7-6-20(13-28(21)37-27)12-19(2)30(34)35;1-2-3-1/h6-8,10,13-15,17,19,27H,5,9,11-12,18H2,1-4H3,(H,34,35);1-3H2
• InChIKey: YWKOPIOPSRUPFW-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane?

The IUPAC name of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane (CID 145015917) is 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane.

What is the SMILES notation for 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane?

The canonical SMILES for 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane is C1CC1.CCN(C)Cc1cc(C2CCc3ccc(CC(C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1C#N.

What is the InChIKey of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane?

The InChIKey is YWKOPIOPSRUPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.C3H6/c1-5-33(3)18-23-14-22(8-10-25(23)26-15-29(36-4)32-17-24(26)16-31)27-11-9-21-7-6-20(13-28(21)37-27)12-19(2)30(34)35;1-2-3-1/h6-8,10,13-15,17,19,27H,5,9,11-12,18H2,1-4H3,(H,34,35);1-3H2.

What are the key properties of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane?

3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane has a molecular weight of 541.69 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-[[ethyl(methyl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane is sourced from PubChem (CID 145015917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).