[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

C30H35IN6OS — CID 170737158

IUPAC[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCC1CC(c2cccc(-n3cc(C4CC4)c4c(CN5CCCCC5)cn(SI)c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C30H35IN6OS/c1-20-14-30(15-20,29-33-32-19-34(29)2)23-7-6-8-24(13-23)36-18-25(21-9-10-21)26-22(16-35-11-4-3-5-12-35)17-37(39-31)27(26)28(36)38/h6-8,13,17-21H,3-5,9-12,14-16H2,1-2H3
InChIKeyQLORRUZAHXJSJZ-UHFFFAOYSA-N
MW654.62 g/mol
LogP6.35
Rot. Bonds7

About [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite

[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (PubChem CID 170737158) has the molecular formula C30H35IN6OS and a molecular weight of 654.62 g/mol. Its IUPAC name is [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
PubChem CID170737158
Molecular FormulaC30H35IN6OS
Molecular Weight654.62 g/mol
Exact Mass654.16
IUPAC Name[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite
SMILESCC1CC(c2cccc(-n3cc(C4CC4)c4c(CN5CCCCC5)cn(SI)c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C30H35IN6OS/c1-20-14-30(15-20,29-33-32-19-34(29)2)23-7-6-8-24(13-23)36-18-25(21-9-10-21)26-22(16-35-11-4-3-5-12-35)17-37(39-31)27(26)28(36)38/h6-8,13,17-21H,3-5,9-12,14-16H2,1-2H3
InChIKeyQLORRUZAHXJSJZ-UHFFFAOYSA-N
XLogP6.35
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite (CID 170737158) is [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is CC1CC(c2cccc(-n3cc(C4CC4)c4c(CN5CCCCC5)cn(SI)c4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
The InChIKey is QLORRUZAHXJSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35IN6OS/c1-20-14-30(15-20,29-33-32-19-34(29)2)23-7-6-8-24(13-23)36-18-25(21-9-10-21)26-22(16-35-11-4-3-5-12-35)17-37(39-31)27(26)28(36)38/h6-8,13,17-21H,3-5,9-12,14-16H2,1-2H3.
What are the key properties of [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite?
[4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite has a molecular weight of 654.62 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-3-(piperidin-1-ylmethyl)pyrrolo[2,3-c]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 170737158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).