2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

C23H26N4O3 — CID 178187977

IUPAC2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCc1ccc(N2NC3c4cc(C(=O)NCC5CCCO5)ccc4NCC3C2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-14-4-7-16(8-5-14)27-23(29)19-13-24-20-9-6-15(11-18(20)21(19)26-27)22(28)25-12-17-3-2-10-30-17/h4-9,11,17,19,21,24,26H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyFRQWUDCCBCQEGU-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.54
Rot. Bonds4

About 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 178187977) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
PubChem CID178187977
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCc1ccc(N2NC3c4cc(C(=O)NCC5CCCO5)ccc4NCC3C2=O)cc1
InChIInChI=1S/C23H26N4O3/c1-14-4-7-16(8-5-14)27-23(29)19-13-24-20-9-6-15(11-18(20)21(19)26-27)22(28)25-12-17-3-2-10-30-17/h4-9,11,17,19,21,24,26H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyFRQWUDCCBCQEGU-UHFFFAOYSA-N
XLogP2.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 178187817
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-3-oxo-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 178186658
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19510216
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)benzamide
CID 4304118
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
CID 63717299

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (CID 178187977) is 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is Cc1ccc(N2NC3c4cc(C(=O)NCC5CCCO5)ccc4NCC3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The InChIKey is FRQWUDCCBCQEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-14-4-7-16(8-5-14)27-23(29)19-13-24-20-9-6-15(11-18(20)21(19)26-27)22(28)25-12-17-3-2-10-30-17/h4-9,11,17,19,21,24,26H,2-3,10,12-13H2,1H3,(H,25,28).
What are the key properties of 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-oxo-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 178187977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).