1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone

C30H35N5O3 — CID 58669780

IUPAC1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c3c2C)c(OC)c1
InChIInChI=1S/C30H35N5O3/c1-7-38-25-12-13-26(27(18-25)37-6)35-20(3)28-19(2)31-32-30(29(28)21(35)4)34-16-14-33(15-17-34)24-10-8-23(9-11-24)22(5)36/h8-13,18H,7,14-17H2,1-6H3
InChIKeyIEIRZVVPNPUVPT-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.28
Rot. Bonds7

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

1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone (PubChem CID 58669780) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone
PubChem CID58669780
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c3c2C)c(OC)c1
InChIInChI=1S/C30H35N5O3/c1-7-38-25-12-13-26(27(18-25)37-6)35-20(3)28-19(2)31-32-30(29(28)21(35)4)34-16-14-33(15-17-34)24-10-8-23(9-11-24)22(5)36/h8-13,18H,7,14-17H2,1-6H3
InChIKeyIEIRZVVPNPUVPT-UHFFFAOYSA-N
XLogP5.28
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone (CID 58669780) is 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(C(C)=O)cc5)CC4)c3c2C)c(OC)c1.
What is the InChIKey of 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is IEIRZVVPNPUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-7-38-25-12-13-26(27(18-25)37-6)35-20(3)28-19(2)31-32-30(29(28)21(35)4)34-16-14-33(15-17-34)24-10-8-23(9-11-24)22(5)36/h8-13,18H,7,14-17H2,1-6H3.
What are the key properties of 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 513.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 58669780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).