[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone

C26H22N2O3S — CID 145465439

IUPAC[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone
SMILESCOc1c(-c2ccc(-c3ccc(SC)cc3)cc2)nc2ccncc2c1C(=O)C1C[C@H]1O
InChIInChI=1S/C26H22N2O3S/c1-31-26-23(25(30)19-13-22(19)29)20-14-27-12-11-21(20)28-24(26)17-5-3-15(4-6-17)16-7-9-18(32-2)10-8-16/h3-12,14,19,22,29H,13H2,1-2H3/t19?,22-/m1/s1
InChIKeyNANXDDBKPMWDCX-AVKWCDSFSA-N
MW442.54 g/mol
LogP5.26
Rot. Bonds6

About [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone

[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone (PubChem CID 145465439) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone
PubChem CID145465439
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone
SMILESCOc1c(-c2ccc(-c3ccc(SC)cc3)cc2)nc2ccncc2c1C(=O)C1C[C@H]1O
InChIInChI=1S/C26H22N2O3S/c1-31-26-23(25(30)19-13-22(19)29)20-14-27-12-11-21(20)28-24(26)17-5-3-15(4-6-17)16-7-9-18(32-2)10-8-16/h3-12,14,19,22,29H,13H2,1-2H3/t19?,22-/m1/s1
InChIKeyNANXDDBKPMWDCX-AVKWCDSFSA-N
XLogP5.26
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone?
The IUPAC name of [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone (CID 145465439) is [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone?
The canonical SMILES for [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone is COc1c(-c2ccc(-c3ccc(SC)cc3)cc2)nc2ccncc2c1C(=O)C1C[C@H]1O.
What is the InChIKey of [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone?
The InChIKey is NANXDDBKPMWDCX-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-31-26-23(25(30)19-13-22(19)29)20-14-27-12-11-21(20)28-24(26)17-5-3-15(4-6-17)16-7-9-18(32-2)10-8-16/h3-12,14,19,22,29H,13H2,1-2H3/t19?,22-/m1/s1.
What are the key properties of [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone?
[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone has a molecular weight of 442.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone is sourced from PubChem (CID 145465439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).