N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide

C22H23N5O4S — CID 162644922

IUPACN-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccn(S(C)(=O)=O)n4)c3)cc21
InChIInChI=1S/C22H23N5O4S/c1-23-22(29)26-11-4-7-15-8-9-18(14-20(15)26)24-21(28)17-6-3-5-16(13-17)19-10-12-27(25-19)32(2,30)31/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyKEEJEAXTGZCTQE-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.70
Rot. Bonds4

About N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide

N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide (PubChem CID 162644922) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound NameN-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
PubChem CID162644922
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide
SMILESCNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccn(S(C)(=O)=O)n4)c3)cc21
InChIInChI=1S/C22H23N5O4S/c1-23-22(29)26-11-4-7-15-8-9-18(14-20(15)26)24-21(28)17-6-3-5-16(13-17)19-10-12-27(25-19)32(2,30)31/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyKEEJEAXTGZCTQE-UHFFFAOYSA-N
XLogP2.70
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide?
The IUPAC name of N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide (CID 162644922) is N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide?
The canonical SMILES for N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide is CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccn(S(C)(=O)=O)n4)c3)cc21.
What is the InChIKey of N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide?
The InChIKey is KEEJEAXTGZCTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-23-22(29)26-11-4-7-15-8-9-18(14-20(15)26)24-21(28)17-6-3-5-16(13-17)19-10-12-27(25-19)32(2,30)31/h3,5-6,8-10,12-14H,4,7,11H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide?
N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[[3-(1-methylsulfonylpyrazol-3-yl)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 162644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).