(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

C36H43N2O4- — CID 140801093

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2[C@H](C)CCC[C@@H]2C)ccn1
InChIInChI=1S/C36H44N2O4/c1-22-6-5-7-23(2)38(22)21-30-18-28(12-14-31(30)27-16-17-37-34(20-27)41-4)32-15-13-25-8-11-29(19-33(25)42-32)35(26-9-10-26)24(3)36(39)40/h8,11-12,14,16-20,22-24,26,32,35H,5-7,9-10,13,15,21H2,1-4H3,(H,39,40)/p-1/t22-,23+,24-,32?,35-/m0/s1
InChIKeyHEMHNYUOUBQDDR-SNXDYWKISA-M
MW567.75 g/mol
LogP6.47
Rot. Bonds9

About (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (PubChem CID 140801093) has the molecular formula C36H43N2O4- and a molecular weight of 567.75 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
PubChem CID140801093
Molecular FormulaC36H43N2O4-
Molecular Weight567.75 g/mol
Exact Mass567.32
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2[C@H](C)CCC[C@@H]2C)ccn1
InChIInChI=1S/C36H44N2O4/c1-22-6-5-7-23(2)38(22)21-30-18-28(12-14-31(30)27-16-17-37-34(20-27)41-4)32-15-13-25-8-11-29(19-33(25)42-32)35(26-9-10-26)24(3)36(39)40/h8,11-12,14,16-20,22-24,26,32,35H,5-7,9-10,13,15,21H2,1-4H3,(H,39,40)/p-1/t22-,23+,24-,32?,35-/m0/s1
InChIKeyHEMHNYUOUBQDDR-SNXDYWKISA-M
XLogP6.47
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (CID 140801093) is (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2[C@H](C)CCC[C@@H]2C)ccn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The InChIKey is HEMHNYUOUBQDDR-SNXDYWKISA-M. The full InChI is InChI=1S/C36H44N2O4/c1-22-6-5-7-23(2)38(22)21-30-18-28(12-14-31(30)27-16-17-37-34(20-27)41-4)32-15-13-25-8-11-29(19-33(25)42-32)35(26-9-10-26)24(3)36(39)40/h8,11-12,14,16-20,22-24,26,32,35H,5-7,9-10,13,15,21H2,1-4H3,(H,39,40)/p-1/t22-,23+,24-,32?,35-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
(2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate has a molecular weight of 567.75 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[3-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 140801093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).