N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

C30H31N5O4 — CID 17375467

IUPACN-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESCCn1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C30H31N5O4/c1-2-35-18-25(28(34-35)30(37)31-20-8-4-3-5-9-20)33-29(36)22-17-24(32-23-11-7-6-10-21(22)23)19-12-13-26-27(16-19)39-15-14-38-26/h6-7,10-13,16-18,20H,2-5,8-9,14-15H2,1H3,(H,31,37)(H,33,36)
InChIKeyUVOPEWNSZQGLDO-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.20
Rot. Bonds6

About N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (PubChem CID 17375467) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
PubChem CID17375467
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESCCn1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(=O)NC2CCCCC2)n1
InChIInChI=1S/C30H31N5O4/c1-2-35-18-25(28(34-35)30(37)31-20-8-4-3-5-9-20)33-29(36)22-17-24(32-23-11-7-6-10-21(22)23)19-12-13-26-27(16-19)39-15-14-38-26/h6-7,10-13,16-18,20H,2-5,8-9,14-15H2,1H3,(H,31,37)(H,33,36)
InChIKeyUVOPEWNSZQGLDO-UHFFFAOYSA-N
XLogP5.20
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-N-[1-ethyl-3-(2-phenylethylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 17375453
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[6-(dimethylamino)-3-pyridinyl]quinoline-4-carboxamide
CID 46536558
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-hydroxypropan-2-yl)quinoline-4-carboxamide
CID 78856708
N-cyclododecyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxamide
CID 4287408
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(2-amino-1-cyclopropylethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 119615610
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methoxypropan-2-yl)quinoline-4-carboxamide
CID 51172531
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
2-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1028519
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (CID 17375467) is N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is CCn1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(=O)NC2CCCCC2)n1.
What is the InChIKey of N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The InChIKey is UVOPEWNSZQGLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-2-35-18-25(28(34-35)30(37)31-20-8-4-3-5-9-20)33-29(36)22-17-24(32-23-11-7-6-10-21(22)23)19-12-13-26-27(16-19)39-15-14-38-26/h6-7,10-13,16-18,20H,2-5,8-9,14-15H2,1H3,(H,31,37)(H,33,36).
What are the key properties of N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 17375467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).