4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide

C31H35FN4O3 — CID 167099517

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide
SMILESCc1ccc2nc(C(C)(C)F)cc(NC3CCC(NC(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)c2c1
InChIInChI=1S/C31H35FN4O3/c1-19-10-15-25-24(17-19)26(18-27(35-25)31(2,3)32)33-20-11-13-21(14-12-20)34-28(37)9-6-16-36-29(38)22-7-4-5-8-23(22)30(36)39/h4-5,7-8,10,15,17-18,20-21H,6,9,11-14,16H2,1-3H3,(H,33,35)(H,34,37)
InChIKeyDDDRXEKWBXEBSH-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.66
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide (PubChem CID 167099517) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide
PubChem CID167099517
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide
SMILESCc1ccc2nc(C(C)(C)F)cc(NC3CCC(NC(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)c2c1
InChIInChI=1S/C31H35FN4O3/c1-19-10-15-25-24(17-19)26(18-27(35-25)31(2,3)32)33-20-11-13-21(14-12-20)34-28(37)9-6-16-36-29(38)22-7-4-5-8-23(22)30(36)39/h4-5,7-8,10,15,17-18,20-21H,6,9,11-14,16H2,1-3H3,(H,33,35)(H,34,37)
InChIKeyDDDRXEKWBXEBSH-UHFFFAOYSA-N
XLogP5.66
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 7547526
4-(6,7-dihydroquinolin-2-ylmethoxy)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]benzamide
CID 167099148
N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 167099361
N-[4-[(6-methyl-2-propan-2-ylquinolin-4-yl)amino]cyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 167099478
N-[4-[[2-(2-fluoropropan-2-yl)quinolin-4-yl]amino]cyclohexyl]-1-benzofuran-3-carboxamide
CID 167099214
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
N-[1-(3-chloropropanoyl)piperidin-4-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108562077
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
N-[4-[[2-(1,1-difluoroethyl)-6-methylquinolin-4-yl]amino]cyclohexyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide
CID 167099245
prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 108562084
2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229761
N-(2,2-diphenylethyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27770580

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide (CID 167099517) is 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide is Cc1ccc2nc(C(C)(C)F)cc(NC3CCC(NC(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)c2c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide?
The InChIKey is DDDRXEKWBXEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-19-10-15-25-24(17-19)26(18-27(35-25)31(2,3)32)33-20-11-13-21(14-12-20)34-28(37)9-6-16-36-29(38)22-7-4-5-8-23(22)30(36)39/h4-5,7-8,10,15,17-18,20-21H,6,9,11-14,16H2,1-3H3,(H,33,35)(H,34,37).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide has a molecular weight of 530.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 167099517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).