N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide

C22H28N4O2 — CID 167941126

IUPACN-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESC=CC(=O)N1CCCc2c(C(=O)Nc3cc(CC(C)(C)C)nn3C)cccc21
InChIInChI=1S/C22H28N4O2/c1-6-20(27)26-12-8-10-16-17(9-7-11-18(16)26)21(28)23-19-13-15(24-25(19)5)14-22(2,3)4/h6-7,9,11,13H,1,8,10,12,14H2,2-5H3,(H,23,28)
InChIKeyNOJKYKBCJYEERA-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.73
Rot. Bonds4

About N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide

N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 167941126) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID167941126
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESC=CC(=O)N1CCCc2c(C(=O)Nc3cc(CC(C)(C)C)nn3C)cccc21
InChIInChI=1S/C22H28N4O2/c1-6-20(27)26-12-8-10-16-17(9-7-11-18(16)26)21(28)23-19-13-15(24-25(19)5)14-22(2,3)4/h6-7,9,11,13H,1,8,10,12,14H2,2-5H3,(H,23,28)
InChIKeyNOJKYKBCJYEERA-UHFFFAOYSA-N
XLogP3.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide (CID 167941126) is N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide is C=CC(=O)N1CCCc2c(C(=O)Nc3cc(CC(C)(C)C)nn3C)cccc21.
What is the InChIKey of N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is NOJKYKBCJYEERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-6-20(27)26-12-8-10-16-17(9-7-11-18(16)26)21(28)23-19-13-15(24-25(19)5)14-22(2,3)4/h6-7,9,11,13H,1,8,10,12,14H2,2-5H3,(H,23,28).
What are the key properties of N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide?
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 167941126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).