4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine

C29H34N4O4 — CID 58669730

IUPAC4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOC(COc5ccccc5)C4)c3c2C)c(OC)c1
InChIInChI=1S/C29H34N4O4/c1-6-35-23-12-13-25(26(16-23)34-5)33-20(3)27-19(2)30-31-29(28(27)21(33)4)32-14-15-36-24(17-32)18-37-22-10-8-7-9-11-22/h7-13,16,24H,6,14-15,17-18H2,1-5H3
InChIKeyBMZCIVHJJPVPBE-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.04
Rot. Bonds8

About 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine

4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine (PubChem CID 58669730) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine.

Molecular Properties

Compound Name4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine
PubChem CID58669730
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOC(COc5ccccc5)C4)c3c2C)c(OC)c1
InChIInChI=1S/C29H34N4O4/c1-6-35-23-12-13-25(26(16-23)34-5)33-20(3)27-19(2)30-31-29(28(27)21(33)4)32-14-15-36-24(17-32)18-37-22-10-8-7-9-11-22/h7-13,16,24H,6,14-15,17-18H2,1-5H3
InChIKeyBMZCIVHJJPVPBE-UHFFFAOYSA-N
XLogP5.04
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine?
The IUPAC name of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine (CID 58669730) is 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine.
What is the SMILES notation for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine?
The canonical SMILES for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCOC(COc5ccccc5)C4)c3c2C)c(OC)c1.
What is the InChIKey of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine?
The InChIKey is BMZCIVHJJPVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-6-35-23-12-13-25(26(16-23)34-5)33-20(3)27-19(2)30-31-29(28(27)21(33)4)32-14-15-36-24(17-32)18-37-22-10-8-7-9-11-22/h7-13,16,24H,6,14-15,17-18H2,1-5H3.
What are the key properties of 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine?
4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine has a molecular weight of 502.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine is sourced from PubChem (CID 58669730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).