cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane

C38H52N2O4 — CID 145016205

About cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane

cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane (PubChem CID 145016205) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane.

Molecular Properties

• Compound Name: cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane
• PubChem CID: 145016205
• Molecular Formula: C38H52N2O4
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.39
• IUPAC Name: cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane
• SMILES: C1CC1.CC.COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCCC2(C)C)ccn1
• InChI: InChI=1S/C33H40N2O4.C3H6.C2H6/c1-22(32(36)37)17-23-7-8-24-10-12-29(39-30(24)18-23)26-9-11-28(25-13-15-34-31(20-25)38-4)27(19-26)21-35-16-6-5-14-33(35,2)3;1-2-3-1;1-2/h7-9,11,13,15,18-20,22,29H,5-6,10,12,14,16-17,21H2,1-4H3,(H,36,37);1-3H2;1-2H3/t22?,29-;;/m0../s1
• InChIKey: NXNORMXWIRENIT-FXTZYKBZSA-N
• XLogP: 9.05
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane (CID 145016205) is cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane.

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

The canonical SMILES for cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane is C1CC1.CC.COc1cc(-c2ccc([C@@H]3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN2CCCCC2(C)C)ccn1.

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

The InChIKey is NXNORMXWIRENIT-FXTZYKBZSA-N. The full InChI is InChI=1S/C33H40N2O4.C3H6.C2H6/c1-22(32(36)37)17-23-7-8-24-10-12-29(39-30(24)18-23)26-9-11-28(25-13-15-34-31(20-25)38-4)27(19-26)21-35-16-6-5-14-33(35,2)3;1-2-3-1;1-2/h7-9,11,13,15,18-20,22,29H,5-6,10,12,14,16-17,21H2,1-4H3,(H,36,37);1-3H2;1-2H3/t22?,29-;;/m0../s1.

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

cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane has a molecular weight of 600.84 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;3-[(2S)-2-[3-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 145016205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).