2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid

C30H29FN2O6 — CID 139632082

IUPAC2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCOc1ccc(O[C@@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@@H]2C(C(=O)O)N(C)C)cc1
InChIInChI=1S/C30H29FN2O6/c1-33(2)29(30(34)35)28-24-15-23(37-16-20-6-4-18-14-19(31)5-12-25(18)32-20)11-13-26(24)38-17-27(28)39-22-9-7-21(36-3)8-10-22/h4-15,27-29H,16-17H2,1-3H3,(H,34,35)/t27-,28+,29?/m1/s1
InChIKeySAIJBZMVQZXAQF-PEIRWHMSSA-N
MW532.57 g/mol
LogP4.90
Rot. Bonds9

About 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 139632082) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID139632082
Molecular FormulaC30H29FN2O6
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Name2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCOc1ccc(O[C@@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@@H]2C(C(=O)O)N(C)C)cc1
InChIInChI=1S/C30H29FN2O6/c1-33(2)29(30(34)35)28-24-15-23(37-16-20-6-4-18-14-19(31)5-12-25(18)32-20)11-13-26(24)38-17-27(28)39-22-9-7-21(36-3)8-10-22/h4-15,27-29H,16-17H2,1-3H3,(H,34,35)/t27-,28+,29?/m1/s1
InChIKeySAIJBZMVQZXAQF-PEIRWHMSSA-N
XLogP4.90
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 139632082) is 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid is COc1ccc(O[C@@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@@H]2C(C(=O)O)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is SAIJBZMVQZXAQF-PEIRWHMSSA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-33(2)29(30(34)35)28-24-15-23(37-16-20-6-4-18-14-19(31)5-12-25(18)32-20)11-13-26(24)38-17-27(28)39-22-9-7-21(36-3)8-10-22/h4-15,27-29H,16-17H2,1-3H3,(H,34,35)/t27-,28+,29?/m1/s1.
What are the key properties of 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 532.57 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(4-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 139632082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).