2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride

C22H34ClN3O5S — CID 67859277

IUPAC2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=C(C#N)SCC(O)CN(CCO)CCO)NCC2.Cl
InChIInChI=1S/C22H33N3O5S.ClH/c1-3-29-19-11-16-5-6-24-22(18(16)12-20(19)30-4-2)21(13-23)31-15-17(28)14-25(7-9-26)8-10-27;/h11-12,17,24,26-28H,3-10,14-15H2,1-2H3;1H
InChIKeyKUEOHZKVOOFCRN-UHFFFAOYSA-N
MW488.05 g/mol
LogP1.62
Rot. Bonds13

About 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride

2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride (PubChem CID 67859277) has the molecular formula C22H34ClN3O5S and a molecular weight of 488.05 g/mol. Its IUPAC name is 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride
PubChem CID67859277
Molecular FormulaC22H34ClN3O5S
Molecular Weight488.05 g/mol
Exact Mass487.19
IUPAC Name2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(=C(C#N)SCC(O)CN(CCO)CCO)NCC2.Cl
InChIInChI=1S/C22H33N3O5S.ClH/c1-3-29-19-11-16-5-6-24-22(18(16)12-20(19)30-4-2)21(13-23)31-15-17(28)14-25(7-9-26)8-10-27;/h11-12,17,24,26-28H,3-10,14-15H2,1-2H3;1H
InChIKeyKUEOHZKVOOFCRN-UHFFFAOYSA-N
XLogP1.62
TPSA118.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335429
1-{4-[(Cyclooctylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol
CID 45189677
1-{4-[(Isopropylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol
CID 45203205
1-{4-[(Cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol
CID 45210605
1-{4-[(Butylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol
CID 45215491
1-(2-Methoxy-4-{[(3-methylbutyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol
CID 45238272
3-({4-[2-Hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)-1-propanol
CID 45242174
trans-4-({4-[2-Hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)cyclohexanol
CID 45252870
2-Acetyl-1,2,3,4-tetrahydro-6-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-7-methoxyisoquinoline
CID 108396
Sdccgsbi-0114807.P001
CID 45177081
1-[Isopropyl(methyl)amino]-3-[2-methoxy-5-({[3-(methylthio)propyl]amino}methyl)phenoxy]-2-propanol
CID 45177557
Sdccgsbi-0114830.P001
CID 45200019

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride?
The IUPAC name of 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride (CID 67859277) is 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride.
What is the SMILES notation for 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride?
The canonical SMILES for 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride is CCOc1cc2c(cc1OCC)C(=C(C#N)SCC(O)CN(CCO)CCO)NCC2.Cl.
What is the InChIKey of 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride?
The InChIKey is KUEOHZKVOOFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S.ClH/c1-3-29-19-11-16-5-6-24-22(18(16)12-20(19)30-4-2)21(13-23)31-15-17(28)14-25(7-9-26)8-10-27;/h11-12,17,24,26-28H,3-10,14-15H2,1-2H3;1H.
What are the key properties of 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride?
2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride has a molecular weight of 488.05 g/mol, XLogP of 1.62, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]sulfanyl-2-(6,7-diethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile;hydrochloride is sourced from PubChem (CID 67859277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).