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N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine

C39H52N4O2S — CID 144706441

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine
SMILESC=O.CC.CNC(C)(C)C.CO.CSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(C)c1
InChIInChI=1S/C30H27N3S.C5H13N.C2H6.CH4O.CH2O/c1-20-17-24(19-31-18-20)27-26-16-10-15-25(23-13-8-5-9-14-23)28(26)29(33-30(27)34-3)32-21(2)22-11-6-4-7-12-22;1-5(2,3)6-4;3*1-2/h4-19,21H,1-3H3,(H,32,33);6H,1-4H3;1-2H3;2H,1H3;1H2
InChIKeyDAJKVBAFKYNEML-UHFFFAOYSA-N
MW640.94 g/mol
LogP9.62
Rot. Bonds6

About N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine

N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine (PubChem CID 144706441) has the molecular formula C39H52N4O2S and a molecular weight of 640.94 g/mol. Its IUPAC name is N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine
PubChem CID144706441
Molecular FormulaC39H52N4O2S
Molecular Weight640.94 g/mol
Exact Mass640.38
IUPAC NameN,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine
SMILESC=O.CC.CNC(C)(C)C.CO.CSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(C)c1
InChIInChI=1S/C30H27N3S.C5H13N.C2H6.CH4O.CH2O/c1-20-17-24(19-31-18-20)27-26-16-10-15-25(23-13-8-5-9-14-23)28(26)29(33-30(27)34-3)32-21(2)22-11-6-4-7-12-22;1-5(2,3)6-4;3*1-2/h4-19,21H,1-3H3,(H,32,33);6H,1-4H3;1-2H3;2H,1H3;1H2
InChIKeyDAJKVBAFKYNEML-UHFFFAOYSA-N
XLogP9.62
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine?
The IUPAC name of N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine (CID 144706441) is N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine.
What is the SMILES notation for N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine?
The canonical SMILES for N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine is C=O.CC.CNC(C)(C)C.CO.CSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(C)c1.
What is the InChIKey of N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine?
The InChIKey is DAJKVBAFKYNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3S.C5H13N.C2H6.CH4O.CH2O/c1-20-17-24(19-31-18-20)27-26-16-10-15-25(23-13-8-5-9-14-23)28(26)29(33-30(27)34-3)32-21(2)22-11-6-4-7-12-22;1-5(2,3)6-4;3*1-2/h4-19,21H,1-3H3,(H,32,33);6H,1-4H3;1-2H3;2H,1H3;1H2.
What are the key properties of N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine?
N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine has a molecular weight of 640.94 g/mol, XLogP of 9.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine is sourced from PubChem (CID 144706441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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