(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C23H25ClN4O — CID 100901258

IUPAC(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CN1c2ccccc2[C@H](C(N)=O)C[C@H]1C
InChIInChI=1S/C23H25ClN4O/c1-15-12-19(23(25)29)18-10-6-7-11-21(18)27(15)14-20-16(2)26-28(22(20)24)13-17-8-4-3-5-9-17/h3-11,15,19H,12-14H2,1-2H3,(H2,25,29)/t15-,19-/m1/s1
InChIKeyONGLBJBYULRNPO-DNVCBOLYSA-N
MW408.93 g/mol
LogP4.26
Rot. Bonds5

About (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 100901258) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID100901258
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CN1c2ccccc2[C@H](C(N)=O)C[C@H]1C
InChIInChI=1S/C23H25ClN4O/c1-15-12-19(23(25)29)18-10-6-7-11-21(18)27(15)14-20-16(2)26-28(22(20)24)13-17-8-4-3-5-9-17/h3-11,15,19H,12-14H2,1-2H3,(H2,25,29)/t15-,19-/m1/s1
InChIKeyONGLBJBYULRNPO-DNVCBOLYSA-N
XLogP4.26
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(4-cyanophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95146105
1-(2-amino-2-oxoethyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 167920926
(2S,4S)-2-methyl-1-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95584191
(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95151811
(2S,4R)-2-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
CID 95282789
(3R)-1-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 95900961
(2S)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-2,3-dihydroindole-2-carboxamide
CID 71881537
(6R)-4-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2,2,6-trimethylmorpholine
CID 95352077
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 7929420
(2S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 52537486
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935811
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 100901258) is (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1CN1c2ccccc2[C@H](C(N)=O)C[C@H]1C.
What is the InChIKey of (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is ONGLBJBYULRNPO-DNVCBOLYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-15-12-19(23(25)29)18-10-6-7-11-21(18)27(15)14-20-16(2)26-28(22(20)24)13-17-8-4-3-5-9-17/h3-11,15,19H,12-14H2,1-2H3,(H2,25,29)/t15-,19-/m1/s1.
What are the key properties of (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 100901258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).