isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate

C26H37N3O3S — CID 155582914

IUPACisoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate
SMILESCc1ccc(C(C=O)CNC(=O)OCCS(C)(C)C)cc1C.Nc1ccc2cnccc2c1.[H][H]
InChIInChI=1S/C17H27NO3S.C9H8N2.H2/c1-13-6-7-15(10-14(13)2)16(12-19)11-18-17(20)21-8-9-22(3,4)5;10-9-2-1-8-6-11-4-3-7(8)5-9;/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,18,20);1-6H,10H2;1H
InChIKeyGGTXNSWWQSEEJO-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.07
Rot. Bonds7

About isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate

isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate (PubChem CID 155582914) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameisoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate
PubChem CID155582914
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Nameisoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate
SMILESCc1ccc(C(C=O)CNC(=O)OCCS(C)(C)C)cc1C.Nc1ccc2cnccc2c1.[H][H]
InChIInChI=1S/C17H27NO3S.C9H8N2.H2/c1-13-6-7-15(10-14(13)2)16(12-19)11-18-17(20)21-8-9-22(3,4)5;10-9-2-1-8-6-11-4-3-7(8)5-9;/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,18,20);1-6H,10H2;1H
InChIKeyGGTXNSWWQSEEJO-UHFFFAOYSA-N
XLogP5.07
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate?
The IUPAC name of isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate (CID 155582914) is isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate is Cc1ccc(C(C=O)CNC(=O)OCCS(C)(C)C)cc1C.Nc1ccc2cnccc2c1.[H][H].
What is the InChIKey of isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate?
The InChIKey is GGTXNSWWQSEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S.C9H8N2.H2/c1-13-6-7-15(10-14(13)2)16(12-19)11-18-17(20)21-8-9-22(3,4)5;10-9-2-1-8-6-11-4-3-7(8)5-9;/h6-7,10,12,16H,8-9,11H2,1-5H3,(H,18,20);1-6H,10H2;1H.
What are the key properties of isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate?
isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate has a molecular weight of 471.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-amine;molecular hydrogen;2-(trimethyl-λ4-sulfanyl)ethyl N-[2-(3,4-dimethylphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 155582914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).