(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H42N2O4 — CID 130294324

IUPAC(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)ccn1
InChIInChI=1S/C35H42N2O4/c1-22(34(38)39)33(24-7-8-24)27-9-6-23-11-13-30(41-31(23)19-27)26-10-12-29(25-14-16-36-32(20-25)40-4)28(18-26)21-37-17-5-15-35(37,2)3/h6,9-10,12,14,16,18-20,22,24,30,33H,5,7-8,11,13,15,17,21H2,1-4H3,(H,38,39)/t22-,30-,33?/m0/s1
InChIKeyAUARWCRRXIEVHL-QXGDSVIYSA-N
MW554.73 g/mol
LogP7.41
Rot. Bonds9

About (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294324) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID130294324
Molecular FormulaC35H42N2O4
Molecular Weight554.73 g/mol
Exact Mass554.31
IUPAC Name(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)ccn1
InChIInChI=1S/C35H42N2O4/c1-22(34(38)39)33(24-7-8-24)27-9-6-23-11-13-30(41-31(23)19-27)26-10-12-29(25-14-16-36-32(20-25)40-4)28(18-26)21-37-17-5-15-35(37,2)3/h6,9-10,12,14,16,18-20,22,24,30,33H,5,7-8,11,13,15,17,21H2,1-4H3,(H,38,39)/t22-,30-,33?/m0/s1
InChIKeyAUARWCRRXIEVHL-QXGDSVIYSA-N
XLogP7.41
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294324) is (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCC2(C)C)ccn1.
What is the InChIKey of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is AUARWCRRXIEVHL-QXGDSVIYSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-22(34(38)39)33(24-7-8-24)27-9-6-23-11-13-30(41-31(23)19-27)26-10-12-29(25-14-16-36-32(20-25)40-4)28(18-26)21-37-17-5-15-35(37,2)3/h6,9-10,12,14,16,18-20,22,24,30,33H,5,7-8,11,13,15,17,21H2,1-4H3,(H,38,39)/t22-,30-,33?/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 554.73 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).