6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide

C28H36N6O2 — CID 58358543

IUPAC6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)C1
InChIInChI=1S/C28H36N6O2/c1-33(2)21-9-11-34(17-21)24-8-5-7-23(30-24)26(36)32-28-15-19-12-20(16-28)14-27(13-19,18-28)31-25(35)22-6-3-4-10-29-22/h3-8,10,19-21H,9,11-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCZKMRFDAOFVMGE-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.87
Rot. Bonds6

About 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide

6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide (PubChem CID 58358543) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
PubChem CID58358543
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)C1
InChIInChI=1S/C28H36N6O2/c1-33(2)21-9-11-34(17-21)24-8-5-7-23(30-24)26(36)32-28-15-19-12-20(16-28)14-27(13-19,18-28)31-25(35)22-6-3-4-10-29-22/h3-8,10,19-21H,9,11-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCZKMRFDAOFVMGE-UHFFFAOYSA-N
XLogP2.87
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide (CID 58358543) is 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide is CN(C)C1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)C1.
What is the InChIKey of 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The InChIKey is CZKMRFDAOFVMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-33(2)21-9-11-34(17-21)24-8-5-7-23(30-24)26(36)32-28-15-19-12-20(16-28)14-27(13-19,18-28)31-25(35)22-6-3-4-10-29-22/h3-8,10,19-21H,9,11-18H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide is sourced from PubChem (CID 58358543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).