sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride

C26H29N4NaO3S — CID 173060741

IUPACsodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCCC(=O)O)C2.[H-].[Na+]
InChIInChI=1S/C26H28N4O3S.Na.H/c1-16(2)33-23-9-7-18(13-20(23)14-27)25-28-29-26(34-25)22-8-6-19-15-30(11-4-5-24(31)32)12-10-21(19)17(22)3;;/h6-9,13,16H,4-5,10-12,15H2,1-3H3,(H,31,32);;/q;+1;-1
InChIKeyQEQHSJNGEAPMBL-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.18
Rot. Bonds8

About sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride

sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride (PubChem CID 173060741) has the molecular formula C26H29N4NaO3S and a molecular weight of 500.60 g/mol. Its IUPAC name is sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride
PubChem CID173060741
Molecular FormulaC26H29N4NaO3S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Namesodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride
SMILESCc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCCC(=O)O)C2.[H-].[Na+]
InChIInChI=1S/C26H28N4O3S.Na.H/c1-16(2)33-23-9-7-18(13-20(23)14-27)25-28-29-26(34-25)22-8-6-19-15-30(11-4-5-24(31)32)12-10-21(19)17(22)3;;/h6-9,13,16H,4-5,10-12,15H2,1-3H3,(H,31,32);;/q;+1;-1
InChIKeyQEQHSJNGEAPMBL-UHFFFAOYSA-N
XLogP2.18
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride?
The IUPAC name of sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride (CID 173060741) is sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride.
What is the SMILES notation for sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride?
The canonical SMILES for sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride is Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(CCCC(=O)O)C2.[H-].[Na+].
What is the InChIKey of sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride?
The InChIKey is QEQHSJNGEAPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S.Na.H/c1-16(2)33-23-9-7-18(13-20(23)14-27)25-28-29-26(34-25)22-8-6-19-15-30(11-4-5-24(31)32)12-10-21(19)17(22)3;;/h6-9,13,16H,4-5,10-12,15H2,1-3H3,(H,31,32);;/q;+1;-1.
What are the key properties of sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride?
sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride has a molecular weight of 500.60 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid;hydride is sourced from PubChem (CID 173060741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).