(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

C25H27N3O6S — CID 53341127

IUPAC(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C25H27N3O6S/c1-32-23-12-17(4-5-22(23)34-18-6-9-35(30,31)10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)33-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyHXOQXFCONGPGSC-MRXNPFEDSA-N
MW497.57 g/mol
LogP2.78
Rot. Bonds7

About (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 53341127) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID53341127
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCS(=O)(=O)CC1
InChIInChI=1S/C25H27N3O6S/c1-32-23-12-17(4-5-22(23)34-18-6-9-35(30,31)10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)33-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyHXOQXFCONGPGSC-MRXNPFEDSA-N
XLogP2.78
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (CID 53341127) is (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCS(=O)(=O)CC1.
What is the InChIKey of (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is HXOQXFCONGPGSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-32-23-12-17(4-5-22(23)34-18-6-9-35(30,31)10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)33-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/m1/s1.
What are the key properties of (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
(4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 497.57 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[7-[4-(1,1-dioxothian-4-yl)oxy-3-methoxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 53341127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).