4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C26H31N3O4S — CID 139550478

IUPAC4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CC3CC4CC2CC(N)(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H31N3O4S/c1-29-14-21(19-5-6-28-24(19)25(29)30)20-10-18(34(2,31)32)3-4-22(20)33-23-9-16-7-15-8-17(23)13-26(27,11-15)12-16/h3-6,10,14-17,23,28H,7-9,11-13,27H2,1-2H3
InChIKeyYMUBXIKGWLRPQX-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.61
Rot. Bonds4

About 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139550478) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID139550478
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CC3CC4CC2CC(N)(C4)C3)c2cc[nH]c2c1=O
InChIInChI=1S/C26H31N3O4S/c1-29-14-21(19-5-6-28-24(19)25(29)30)20-10-18(34(2,31)32)3-4-22(20)33-23-9-16-7-15-8-17(23)13-26(27,11-15)12-16/h3-6,10,14-17,23,28H,7-9,11-13,27H2,1-2H3
InChIKeyYMUBXIKGWLRPQX-UHFFFAOYSA-N
XLogP3.61
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

4-[2-[[4-(hydroxymethyl)-1-adamantyl]oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549668
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134
4-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]-5-methylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549640
4-[2-[(1-tert-butylpiperidin-4-yl)amino]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158024011
N-[4-[(4-hydroxy-4-methyl-1-adamantyl)oxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139549556
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
CID 86582450
N-[4-(1-adamantylamino)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 139550111
4-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
6-methyl-4-(5-methyl-2-spiro[1,3-dioxolane-2,6'-adamantane]-2'-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139549707
3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86287759
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139550478) is 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CC3CC4CC2CC(N)(C4)C3)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is YMUBXIKGWLRPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-29-14-21(19-5-6-28-24(19)25(29)30)20-10-18(34(2,31)32)3-4-22(20)33-23-9-16-7-15-8-17(23)13-26(27,11-15)12-16/h3-6,10,14-17,23,28H,7-9,11-13,27H2,1-2H3.
What are the key properties of 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 481.62 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139550478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).