(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

C25H27N3O5 — CID 58072102

IUPAC(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H27N3O5/c1-30-23-12-17(4-5-22(23)33-18-6-9-31-10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)32-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyNVCSEQYZMJWNQJ-MRXNPFEDSA-N
MW449.51 g/mol
LogP3.38
Rot. Bonds7

About (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one

(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 58072102) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
PubChem CID58072102
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H27N3O5/c1-30-23-12-17(4-5-22(23)33-18-6-9-31-10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)32-15-16-11-24(29)27-14-16/h2-5,8,12-13,16,18H,6-7,9-11,14-15H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyNVCSEQYZMJWNQJ-MRXNPFEDSA-N
XLogP3.38
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one (CID 58072102) is (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1OC1CCOCC1.
What is the InChIKey of (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is NVCSEQYZMJWNQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-30-23-12-17(4-5-22(23)33-18-6-9-31-10-7-18)20-13-21-19(3-2-8-26-21)25(28-20)32-15-16-11-24(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-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one?
(4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 449.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 58072102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).