2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide

C30H39N5O3Si — CID 171474775

IUPAC2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide
SMILESCN1CCCC[C@@H]1c1cc2cnc(NC(=O)c3ccc4c(=O)n(C)ccc4c3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C30H39N5O3Si/c1-33-12-7-6-8-25(33)27-17-23-19-31-28(18-26(23)35(27)20-38-14-15-39(3,4)5)32-29(36)22-9-10-24-21(16-22)11-13-34(2)30(24)37/h9-11,13,16-19,25H,6-8,12,14-15,20H2,1-5H3,(H,31,32,36)/t25-/m1/s1
InChIKeyOMHSTEDRRWBVIY-RUZDIDTESA-N
MW545.76 g/mol
LogP5.61
Rot. Bonds8

About 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide

2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide (PubChem CID 171474775) has the molecular formula C30H39N5O3Si and a molecular weight of 545.76 g/mol. Its IUPAC name is 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide
PubChem CID171474775
Molecular FormulaC30H39N5O3Si
Molecular Weight545.76 g/mol
Exact Mass545.28
IUPAC Name2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide
SMILESCN1CCCC[C@@H]1c1cc2cnc(NC(=O)c3ccc4c(=O)n(C)ccc4c3)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C30H39N5O3Si/c1-33-12-7-6-8-25(33)27-17-23-19-31-28(18-26(23)35(27)20-38-14-15-39(3,4)5)32-29(36)22-9-10-24-21(16-22)11-13-34(2)30(24)37/h9-11,13,16-19,25H,6-8,12,14-15,20H2,1-5H3,(H,31,32,36)/t25-/m1/s1
InChIKeyOMHSTEDRRWBVIY-RUZDIDTESA-N
XLogP5.61
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide?
The IUPAC name of 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide (CID 171474775) is 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide?
The canonical SMILES for 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide is CN1CCCC[C@@H]1c1cc2cnc(NC(=O)c3ccc4c(=O)n(C)ccc4c3)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide?
The InChIKey is OMHSTEDRRWBVIY-RUZDIDTESA-N. The full InChI is InChI=1S/C30H39N5O3Si/c1-33-12-7-6-8-25(33)27-17-23-19-31-28(18-26(23)35(27)20-38-14-15-39(3,4)5)32-29(36)22-9-10-24-21(16-22)11-13-34(2)30(24)37/h9-11,13,16-19,25H,6-8,12,14-15,20H2,1-5H3,(H,31,32,36)/t25-/m1/s1.
What are the key properties of 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide?
2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide has a molecular weight of 545.76 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide is sourced from PubChem (CID 171474775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).