2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one

C22H30N2O3S — CID 57186592

IUPAC2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCc1ccsc1)C2
InChIInChI=1S/C22H30N2O3S/c1-22(23,8-5-4-6-16-7-11-28-15-16)9-10-24-14-17-12-19(26-2)20(27-3)13-18(17)21(24)25/h7,11-13,15H,4-6,8-10,14,23H2,1-3H3
InChIKeyUCMVMJNNPPIYAO-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.24
Rot. Bonds10

About 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one

2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 57186592) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID57186592
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCc1ccsc1)C2
InChIInChI=1S/C22H30N2O3S/c1-22(23,8-5-4-6-16-7-11-28-15-16)9-10-24-14-17-12-19(26-2)20(27-3)13-18(17)21(24)25/h7,11-13,15H,4-6,8-10,14,23H2,1-3H3
InChIKeyUCMVMJNNPPIYAO-UHFFFAOYSA-N
XLogP4.24
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57160410
2-(3-amino-5-thiophen-3-ylpentyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57104406
2-[3-amino-5-(1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 57313390
2-[3-amino-5-(4-methoxy-1-benzothiophen-3-yl)-3-methylpentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57033229
2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione
CID 57221491
2-[3-amino-3-methyl-5-(1-methylpyrrol-2-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 56978095
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
2-[3-amino-3-methyl-5-(5-methyl-1-benzothiophen-3-yl)pentyl]-5,6-dimethyl-3H-isoindol-1-one
CID 57099410
2-(3-amino-3-methyl-5-pyridin-2-ylpentyl)-5,6-dimethyl-3H-isoindol-1-one
CID 57172735
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
CID 170050760
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one (CID 57186592) is 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CCC(C)(N)CCCCc1ccsc1)C2.
What is the InChIKey of 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is UCMVMJNNPPIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-22(23,8-5-4-6-16-7-11-28-15-16)9-10-24-14-17-12-19(26-2)20(27-3)13-18(17)21(24)25/h7,11-13,15H,4-6,8-10,14,23H2,1-3H3.
What are the key properties of 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one?
2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 402.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methyl-7-thiophen-3-ylheptyl)-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 57186592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).