3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C36H42N2O4 — CID 145016186

IUPAC3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cc2CN2C3CCCC2CC3)ccn1
InChIInChI=1S/C36H42N2O4/c1-22(36(39)40)35(24-7-8-24)27-9-6-23-11-15-32(42-33(23)19-27)26-10-14-31(25-16-17-37-34(20-25)41-2)28(18-26)21-38-29-4-3-5-30(38)13-12-29/h6,9-10,14,16-20,22,24,29-30,32,35H,3-5,7-8,11-13,15,21H2,1-2H3,(H,39,40)/t22?,29?,30?,32-,35?/m0/s1
InChIKeyOTKWTYJJJLREAS-JQQLLEKNSA-N
MW566.74 g/mol
LogP7.55
Rot. Bonds9

About 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 145016186) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID145016186
Molecular FormulaC36H42N2O4
Molecular Weight566.74 g/mol
Exact Mass566.31
IUPAC Name3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cc2CN2C3CCCC2CC3)ccn1
InChIInChI=1S/C36H42N2O4/c1-22(36(39)40)35(24-7-8-24)27-9-6-23-11-15-32(42-33(23)19-27)26-10-14-31(25-16-17-37-34(20-25)41-2)28(18-26)21-38-29-4-3-5-30(38)13-12-29/h6,9-10,14,16-20,22,24,29-30,32,35H,3-5,7-8,11-13,15,21H2,1-2H3,(H,39,40)/t22?,29?,30?,32-,35?/m0/s1
InChIKeyOTKWTYJJJLREAS-JQQLLEKNSA-N
XLogP7.55
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 145016186) is 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-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 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-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(C)C(=O)O)cc4O3)cc2CN2C3CCCC2CC3)ccn1.
What is the InChIKey of 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is OTKWTYJJJLREAS-JQQLLEKNSA-N. The full InChI is InChI=1S/C36H42N2O4/c1-22(36(39)40)35(24-7-8-24)27-9-6-23-11-15-32(42-33(23)19-27)26-10-14-31(25-16-17-37-34(20-25)41-2)28(18-26)21-38-29-4-3-5-30(38)13-12-29/h6,9-10,14,16-20,22,24,29-30,32,35H,3-5,7-8,11-13,15,21H2,1-2H3,(H,39,40)/t22?,29?,30?,32-,35?/m0/s1.
What are the key properties of 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-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 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 145016186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).