molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H36N6O3S — CID 167613897

IUPACmolecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4c([nH]c5ccccc45)C3)n2)C(C)(C)C1.[H][H].[H][H]
InChIInChI=1S/C29H32N6O3S.2H2/c1-19-16-29(2,3)35(17-19)27-22(9-7-14-30-27)28(36)33-39(37,38)26-12-6-11-25(32-26)34-15-13-21-20-8-4-5-10-23(20)31-24(21)18-34;;/h4-12,14,19,31H,13,15-18H2,1-3H3,(H,33,36);2*1H
InChIKeyLLODJXVJPPISKZ-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.76
Rot. Bonds5

About molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 167613897) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID167613897
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Namemolecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4c([nH]c5ccccc45)C3)n2)C(C)(C)C1.[H][H].[H][H]
InChIInChI=1S/C29H32N6O3S.2H2/c1-19-16-29(2,3)35(17-19)27-22(9-7-14-30-27)28(36)33-39(37,38)26-12-6-11-25(32-26)34-15-13-21-20-8-4-5-10-23(20)31-24(21)18-34;;/h4-12,14,19,31H,13,15-18H2,1-3H3,(H,33,36);2*1H
InChIKeyLLODJXVJPPISKZ-UHFFFAOYSA-N
XLogP4.76
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 167613897) is molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3CCc4c([nH]c5ccccc45)C3)n2)C(C)(C)C1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is LLODJXVJPPISKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S.2H2/c1-19-16-29(2,3)35(17-19)27-22(9-7-14-30-27)28(36)33-39(37,38)26-12-6-11-25(32-26)34-15-13-21-20-8-4-5-10-23(20)31-24(21)18-34;;/h4-12,14,19,31H,13,15-18H2,1-3H3,(H,33,36);2*1H.
What are the key properties of molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;N-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 167613897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).