(2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H42N2O4 — CID 130294400

About (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130294400) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 130294400
• Molecular Formula: C36H42N2O4
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.31
• IUPAC Name: (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
• InChI: InChI=1S/C36H42N2O4/c1-23(35(39)40)34(25-6-7-25)28-8-5-24-10-12-31(42-32(24)20-28)27-9-11-30(26-13-17-37-33(21-26)41-2)29(19-27)22-38-18-4-3-14-36(38)15-16-36/h5,8-9,11,13,17,19-21,23,25,31,34H,3-4,6-7,10,12,14-16,18,22H2,1-2H3,(H,39,40)/t23-,31-,34?/m0/s1
• InChIKey: ZGMKUUCCTQMQGO-KFRUCBLMSA-N
• XLogP: 7.56
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130294400) is (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1.

What is the InChIKey of (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is ZGMKUUCCTQMQGO-KFRUCBLMSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-23(35(39)40)34(25-6-7-25)28-8-5-24-10-12-31(42-32(24)20-28)27-9-11-30(26-13-17-37-33(21-26)41-2)29(19-27)22-38-18-4-3-14-36(38)15-16-36/h5,8-9,11,13,17,19-21,23,25,31,34H,3-4,6-7,10,12,14-16,18,22H2,1-2H3,(H,39,40)/t23-,31-,34?/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

(2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 566.74 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130294400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).