2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one

C27H35N3O4 — CID 158893038

IUPAC2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one
SMILESCCC(CC)Oc1ccc(C)cc1OC.Cc1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1
InChIInChI=1S/C14H15N3O2.C13H20O2/c1-9-5-12-11(3-2-4-15-12)14(17-9)19-8-10-6-13(18)16-7-10;1-5-11(6-2)15-12-8-7-10(3)9-13(12)14-4/h2-5,10H,6-8H2,1H3,(H,16,18);7-9,11H,5-6H2,1-4H3/t10-;/m1./s1
InChIKeyJEMARQIZLQDNKO-HNCPQSOCSA-N
MW465.59 g/mol
LogP5.02
Rot. Bonds8

About 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one

2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one (PubChem CID 158893038) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one
PubChem CID158893038
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one
SMILESCCC(CC)Oc1ccc(C)cc1OC.Cc1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1
InChIInChI=1S/C14H15N3O2.C13H20O2/c1-9-5-12-11(3-2-4-15-12)14(17-9)19-8-10-6-13(18)16-7-10;1-5-11(6-2)15-12-8-7-10(3)9-13(12)14-4/h2-5,10H,6-8H2,1H3,(H,16,18);7-9,11H,5-6H2,1-4H3/t10-;/m1./s1
InChIKeyJEMARQIZLQDNKO-HNCPQSOCSA-N
XLogP5.02
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one?
The IUPAC name of 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one (CID 158893038) is 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one is CCC(CC)Oc1ccc(C)cc1OC.Cc1cc2ncccc2c(OC[C@H]2CNC(=O)C2)n1.
What is the InChIKey of 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one?
The InChIKey is JEMARQIZLQDNKO-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H15N3O2.C13H20O2/c1-9-5-12-11(3-2-4-15-12)14(17-9)19-8-10-6-13(18)16-7-10;1-5-11(6-2)15-12-8-7-10(3)9-13(12)14-4/h2-5,10H,6-8H2,1H3,(H,16,18);7-9,11H,5-6H2,1-4H3/t10-;/m1./s1.
What are the key properties of 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one?
2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one has a molecular weight of 465.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-1-pentan-3-yloxybenzene;(4R)-4-[(7-methyl-1,6-naphthyridin-5-yl)oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 158893038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).