2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C35H35ClN4O7S — CID 170098971

IUPAC2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCS1(C#N)C=C1C(=O)N1CCC(Oc2ccc(Cl)c3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)C1
InChIInChI=1S/C35H35ClN4O7S/c1-48(19-37)18-29(48)34(44)38-14-12-20(16-38)47-28-11-10-26(36)25-13-15-39(31(41)23-8-4-5-9-24(23)35(45)46)27(30(25)28)17-40-32(42)21-6-2-3-7-22(21)33(40)43/h2-3,6-7,10-11,18,20,23-24,27H,4-5,8-9,12-17H2,1H3,(H,45,46)
InChIKeyGTTHRACKMYRAIZ-UHFFFAOYSA-N
MW691.21 g/mol
LogP4.70
Rot. Bonds7

About 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170098971) has the molecular formula C35H35ClN4O7S and a molecular weight of 691.21 g/mol. Its IUPAC name is 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170098971
Molecular FormulaC35H35ClN4O7S
Molecular Weight691.21 g/mol
Exact Mass690.19
IUPAC Name2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCS1(C#N)C=C1C(=O)N1CCC(Oc2ccc(Cl)c3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)C1
InChIInChI=1S/C35H35ClN4O7S/c1-48(19-37)18-29(48)34(44)38-14-12-20(16-38)47-28-11-10-26(36)25-13-15-39(31(41)23-8-4-5-9-24(23)35(45)46)27(30(25)28)17-40-32(42)21-6-2-3-7-22(21)33(40)43/h2-3,6-7,10-11,18,20,23-24,27H,4-5,8-9,12-17H2,1H3,(H,45,46)
InChIKeyGTTHRACKMYRAIZ-UHFFFAOYSA-N
XLogP4.70
TPSA148.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170098971) is 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CS1(C#N)C=C1C(=O)N1CCC(Oc2ccc(Cl)c3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)C1.
What is the InChIKey of 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is GTTHRACKMYRAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O7S/c1-48(19-37)18-29(48)34(44)38-14-12-20(16-38)47-28-11-10-26(36)25-13-15-39(31(41)23-8-4-5-9-24(23)35(45)46)27(30(25)28)17-40-32(42)21-6-2-3-7-22(21)33(40)43/h2-3,6-7,10-11,18,20,23-24,27H,4-5,8-9,12-17H2,1H3,(H,45,46).
What are the key properties of 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 691.21 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-8-[1-(1-cyano-1-methylthiirene-2-carbonyl)pyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).