(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one

C22H21N3O5 — CID 58072046

IUPAC(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2c1OCO2
InChIInChI=1S/C22H21N3O5/c1-12(14-8-20(26)24-10-14)30-22-15-4-3-5-23-17(15)9-16(25-22)13-6-18(27-2)21-19(7-13)28-11-29-21/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,24,26)/t12-,14-/m1/s1
InChIKeyIOHBEJVDQBRYNR-TZMCWYRMSA-N
MW407.43 g/mol
LogP2.94
Rot. Bonds5

About (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 58072046) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID58072046
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2c1OCO2
InChIInChI=1S/C22H21N3O5/c1-12(14-8-20(26)24-10-14)30-22-15-4-3-5-23-17(15)9-16(25-22)13-6-18(27-2)21-19(7-13)28-11-29-21/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,24,26)/t12-,14-/m1/s1
InChIKeyIOHBEJVDQBRYNR-TZMCWYRMSA-N
XLogP2.94
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one (CID 58072046) is (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one is COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2c1OCO2.
What is the InChIKey of (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is IOHBEJVDQBRYNR-TZMCWYRMSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-12(14-8-20(26)24-10-14)30-22-15-4-3-5-23-17(15)9-16(25-22)13-6-18(27-2)21-19(7-13)28-11-29-21/h3-7,9,12,14H,8,10-11H2,1-2H3,(H,24,26)/t12-,14-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 407.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58072046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).