3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane

C42H63N3O4 — CID 145016103

About 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane

3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane (PubChem CID 145016103) has the molecular formula C42H63N3O4 and a molecular weight of 673.98 g/mol. Its IUPAC name is 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane.

Molecular Properties

• Compound Name: 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane
• PubChem CID: 145016103
• Molecular Formula: C42H63N3O4
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.48
• IUPAC Name: 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane
• SMILES: C1CC1.CC.CC.CC.CC.COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC2)c(C#N)cn1
• InChI: InChI=1S/C31H33N3O4.C3H6.4C2H6/c1-20(31(35)36)13-21-5-6-22-8-10-28(38-29(22)14-21)23-7-9-26(24(15-23)19-34-11-3-4-12-34)27-16-30(37-2)33-18-25(27)17-32;1-2-3-1;4*1-2/h5-7,9,14-16,18,20,28H,3-4,8,10-13,19H2,1-2H3,(H,35,36);1-3H2;4*1-2H3
• InChIKey: CWZMSDXYXKEKCH-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	10.83
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-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane?

The IUPAC name of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane (CID 145016103) is 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane.

What is the SMILES notation for 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane?

The canonical SMILES for 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane is C1CC1.CC.CC.CC.CC.COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCC2)c(C#N)cn1.

What is the InChIKey of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane?

The InChIKey is CWZMSDXYXKEKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.C3H6.4C2H6/c1-20(31(35)36)13-21-5-6-22-8-10-28(38-29(22)14-21)23-7-9-26(24(15-23)19-34-11-3-4-12-34)27-16-30(37-2)33-18-25(27)17-32;1-2-3-1;4*1-2/h5-7,9,14-16,18,20,28H,3-4,8,10-13,19H2,1-2H3,(H,35,36);1-3H2;4*1-2H3.

What are the key properties of 3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane?

3-[2-[4-(5-cyano-2-methoxy-4-pyridinyl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane has a molecular weight of 673.98 g/mol, XLogP of 10.83, 8 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-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane;ethane is sourced from PubChem (CID 145016103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).