N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

C28H32N4O2 — CID 58669970

IUPACN-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCC4Cc5ccccc5C4)c3c2C)c(OC)c1
InChIInChI=1S/C28H32N4O2/c1-6-34-23-11-12-24(25(15-23)33-5)32-18(3)26-17(2)30-31-28(27(26)19(32)4)29-16-20-13-21-9-7-8-10-22(21)14-20/h7-12,15,20H,6,13-14,16H2,1-5H3,(H,29,31)
InChIKeyRHFBASLZRSKHRC-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.58
Rot. Bonds7

About N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669970) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669970
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCC4Cc5ccccc5C4)c3c2C)c(OC)c1
InChIInChI=1S/C28H32N4O2/c1-6-34-23-11-12-24(25(15-23)33-5)32-18(3)26-17(2)30-31-28(27(26)19(32)4)29-16-20-13-21-9-7-8-10-22(21)14-20/h7-12,15,20H,6,13-14,16H2,1-5H3,(H,29,31)
InChIKeyRHFBASLZRSKHRC-UHFFFAOYSA-N
XLogP5.58
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (CID 58669970) is N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCC4Cc5ccccc5C4)c3c2C)c(OC)c1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is RHFBASLZRSKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-6-34-23-11-12-24(25(15-23)33-5)32-18(3)26-17(2)30-31-28(27(26)19(32)4)29-16-20-13-21-9-7-8-10-22(21)14-20/h7-12,15,20H,6,13-14,16H2,1-5H3,(H,29,31).
What are the key properties of N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 456.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).