N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide

C23H29N2O3+ — CID 7646632

IUPACN-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1
InChIInChI=1S/C23H28N2O3/c1-15-9-16(2)11-19(10-15)24-23(26)14-25-6-5-18-12-21-22(13-20(18)17(25)3)28-8-4-7-27-21/h9-13,17H,4-8,14H2,1-3H3,(H,24,26)/p+1/t17-/m0/s1
InChIKeyDHKWCTUHPRXWKA-KRWDZBQOSA-O
MW381.50 g/mol
LogP2.61
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide (PubChem CID 7646632) has the molecular formula C23H29N2O3+ and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
PubChem CID7646632
Molecular FormulaC23H29N2O3+
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC NameN-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1
InChIInChI=1S/C23H28N2O3/c1-15-9-16(2)11-19(10-15)24-23(26)14-25-6-5-18-12-21-22(13-20(18)17(25)3)28-8-4-7-27-21/h9-13,17H,4-8,14H2,1-3H3,(H,24,26)/p+1/t17-/m0/s1
InChIKeyDHKWCTUHPRXWKA-KRWDZBQOSA-O
XLogP2.61
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[(7R)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
CID 7677874
2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7678053
N-(3,5-dimethylphenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999842
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide (CID 7646632) is N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide is Cc1cc(C)cc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@@H]2C)OCCCO4)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide?
The InChIKey is DHKWCTUHPRXWKA-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H28N2O3/c1-15-9-16(2)11-19(10-15)24-23(26)14-25-6-5-18-12-21-22(13-20(18)17(25)3)28-8-4-7-27-21/h9-13,17H,4-8,14H2,1-3H3,(H,24,26)/p+1/t17-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide is sourced from PubChem (CID 7646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).