6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine

C30H37N5O2 — CID 58669839

IUPAC6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCN4CCC(c5ccccc5)C4)c3c2C)c(OC)c1
InChIInChI=1S/C30H37N5O2/c1-6-37-25-12-13-26(27(18-25)36-5)35-21(3)28-20(2)32-33-30(29(28)22(35)4)31-15-17-34-16-14-24(19-34)23-10-8-7-9-11-23/h7-13,18,24H,6,14-17,19H2,1-5H3,(H,31,33)
InChIKeyTULYCIZPPLNOIU-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.65
Rot. Bonds9

About 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine

6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669839) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669839
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCN4CCC(c5ccccc5)C4)c3c2C)c(OC)c1
InChIInChI=1S/C30H37N5O2/c1-6-37-25-12-13-26(27(18-25)36-5)35-21(3)28-20(2)32-33-30(29(28)22(35)4)31-15-17-34-16-14-24(19-34)23-10-8-7-9-11-23/h7-13,18,24H,6,14-17,19H2,1-5H3,(H,31,33)
InChIKeyTULYCIZPPLNOIU-UHFFFAOYSA-N
XLogP5.65
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine (CID 58669839) is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCCN4CCC(c5ccccc5)C4)c3c2C)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is TULYCIZPPLNOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-6-37-25-12-13-26(27(18-25)36-5)35-21(3)28-20(2)32-33-30(29(28)22(35)4)31-15-17-34-16-14-24(19-34)23-10-8-7-9-11-23/h7-13,18,24H,6,14-17,19H2,1-5H3,(H,31,33).
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine?
6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 499.66 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).