(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C30H34N4O2 — CID 58669944

IUPAC(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)c(OC)c1
InChIInChI=1S/C30H34N4O2/c1-6-36-23-13-14-26(27(15-23)35-5)34-19(3)28-18(2)31-32-30(29(28)20(34)4)33-16-22-12-11-21-9-7-8-10-24(21)25(22)17-33/h7-10,13-15,22,25H,6,11-12,16-17H2,1-5H3/t22-,25+/m0/s1
InChIKeyDPZOQSYLXYZPBG-WIOPSUGQSA-N
MW482.63 g/mol
LogP5.92
Rot. Bonds5

About (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 58669944) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID58669944
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)c(OC)c1
InChIInChI=1S/C30H34N4O2/c1-6-36-23-13-14-26(27(15-23)35-5)34-19(3)28-18(2)31-32-30(29(28)20(34)4)33-16-22-12-11-21-9-7-8-10-24(21)25(22)17-33/h7-10,13-15,22,25H,6,11-12,16-17H2,1-5H3/t22-,25+/m0/s1
InChIKeyDPZOQSYLXYZPBG-WIOPSUGQSA-N
XLogP5.92
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 58669944) is (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CCOc1ccc(-n2c(C)c3c(C)nnc(N4C[C@@H]5CCc6ccccc6[C@@H]5C4)c3c2C)c(OC)c1.
What is the InChIKey of (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is DPZOQSYLXYZPBG-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-6-36-23-13-14-26(27(15-23)35-5)34-19(3)28-18(2)31-32-30(29(28)20(34)4)33-16-22-12-11-21-9-7-8-10-24(21)25(22)17-33/h7-10,13-15,22,25H,6,11-12,16-17H2,1-5H3/t22-,25+/m0/s1.
What are the key properties of (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 482.63 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 58669944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).