N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C27H32N4O2 — CID 10003590

IUPACN-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2cc(CC(C)C)nn2C)c2ccccc21
InChIInChI=1S/C27H32N4O2/c1-18(2)15-21-17-26(29(5)28-21)27(33)30-19(3)16-25(23-13-9-10-14-24(23)30)31(20(4)32)22-11-7-6-8-12-22/h6-14,17-19,25H,15-16H2,1-5H3
InChIKeyHJEKHRUNIHCUNY-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.15
Rot. Bonds5

About N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 10003590) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID10003590
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2cc(CC(C)C)nn2C)c2ccccc21
InChIInChI=1S/C27H32N4O2/c1-18(2)15-21-17-26(29(5)28-21)27(33)30-19(3)16-25(23-13-9-10-14-24(23)30)31(20(4)32)22-11-7-6-8-12-22/h6-14,17-19,25H,15-16H2,1-5H3
InChIKeyHJEKHRUNIHCUNY-UHFFFAOYSA-N
XLogP5.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 10003590) is N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2cc(CC(C)C)nn2C)c2ccccc21.
What is the InChIKey of N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is HJEKHRUNIHCUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18(2)15-21-17-26(29(5)28-21)27(33)30-19(3)16-25(23-13-9-10-14-24(23)30)31(20(4)32)22-11-7-6-8-12-22/h6-14,17-19,25H,15-16H2,1-5H3.
What are the key properties of N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 444.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 10003590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).