N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide

C28H34N4O3 — CID 45155446

IUPACN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2ccc(=O)c(C(=O)NCC(c3ccc(C(C)(C)C)cc3)N3CCCC3)n2)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)21-9-7-20(8-10-21)24(31-16-5-6-17-31)19-29-27(34)26-25(33)15-18-32(30-26)22-11-13-23(35-4)14-12-22/h7-15,18,24H,5-6,16-17,19H2,1-4H3,(H,29,34)
InChIKeyUQBYMDLYEQWUSY-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide

N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 45155446) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
PubChem CID45155446
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide
SMILESCOc1ccc(-n2ccc(=O)c(C(=O)NCC(c3ccc(C(C)(C)C)cc3)N3CCCC3)n2)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)21-9-7-20(8-10-21)24(31-16-5-6-17-31)19-29-27(34)26-25(33)15-18-32(30-26)22-11-13-23(35-4)14-12-22/h7-15,18,24H,5-6,16-17,19H2,1-4H3,(H,29,34)
InChIKeyUQBYMDLYEQWUSY-UHFFFAOYSA-N
XLogP4.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 35574265
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
5-tert-butyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1H-pyrazole-3-carboxamide
CID 78879162
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
3-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyrazine-2-carboxamide
CID 42883480
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide;hydrochloride
CID 52985345

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide (CID 45155446) is N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide is COc1ccc(-n2ccc(=O)c(C(=O)NCC(c3ccc(C(C)(C)C)cc3)N3CCCC3)n2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is UQBYMDLYEQWUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)21-9-7-20(8-10-21)24(31-16-5-6-17-31)19-29-27(34)26-25(33)15-18-32(30-26)22-11-13-23(35-4)14-12-22/h7-15,18,24H,5-6,16-17,19H2,1-4H3,(H,29,34).
What are the key properties of N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide?
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 45155446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).