N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide

C26H27N3O2 — CID 68797872

IUPACN-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1ccc(C(=O)N2CCCC3CCCC=C32)cc1)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C26H27N3O2/c1-28(25(30)23-8-4-6-20(16-23)17-27)18-19-11-13-22(14-12-19)26(31)29-15-5-9-21-7-2-3-10-24(21)29/h4,6,8,10-14,16,21H,2-3,5,7,9,15,18H2,1H3
InChIKeyHBCGHRLDDKRWPC-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.75
Rot. Bonds4

About N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide

N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide (PubChem CID 68797872) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide
PubChem CID68797872
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide
SMILESCN(Cc1ccc(C(=O)N2CCCC3CCCC=C32)cc1)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C26H27N3O2/c1-28(25(30)23-8-4-6-20(16-23)17-27)18-19-11-13-22(14-12-19)26(31)29-15-5-9-21-7-2-3-10-24(21)29/h4,6,8,10-14,16,21H,2-3,5,7,9,15,18H2,1H3
InChIKeyHBCGHRLDDKRWPC-UHFFFAOYSA-N
XLogP4.75
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide with MolForge

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Related Compounds

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CID 18082586
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N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
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CID 110365202
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
CID 39858935

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide (CID 68797872) is N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide is CN(Cc1ccc(C(=O)N2CCCC3CCCC=C32)cc1)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide?
The InChIKey is HBCGHRLDDKRWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28(25(30)23-8-4-6-20(16-23)17-27)18-19-11-13-22(14-12-19)26(31)29-15-5-9-21-7-2-3-10-24(21)29/h4,6,8,10-14,16,21H,2-3,5,7,9,15,18H2,1H3.
What are the key properties of N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide?
N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)phenyl]methyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 68797872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).