5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C26H34N4O3 — CID 164782595

IUPAC5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(CO)CNC(=O)c1c[nH]c2ncc(-c3ccc(C4CCOCC4)c(CN(C)C)c3)cc12
InChIInChI=1S/C26H34N4O3/c1-17(16-31)12-29-26(32)24-14-28-25-23(24)11-20(13-27-25)19-4-5-22(18-6-8-33-9-7-18)21(10-19)15-30(2)3/h4-5,10-11,13-14,17-18,31H,6-9,12,15-16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyKZJAFMBDPAKRHJ-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.54
Rot. Bonds8

About 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 164782595) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID164782595
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCC(CO)CNC(=O)c1c[nH]c2ncc(-c3ccc(C4CCOCC4)c(CN(C)C)c3)cc12
InChIInChI=1S/C26H34N4O3/c1-17(16-31)12-29-26(32)24-14-28-25-23(24)11-20(13-27-25)19-4-5-22(18-6-8-33-9-7-18)21(10-19)15-30(2)3/h4-5,10-11,13-14,17-18,31H,6-9,12,15-16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyKZJAFMBDPAKRHJ-UHFFFAOYSA-N
XLogP3.54
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 164782595) is 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is CC(CO)CNC(=O)c1c[nH]c2ncc(-c3ccc(C4CCOCC4)c(CN(C)C)c3)cc12.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is KZJAFMBDPAKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17(16-31)12-29-26(32)24-14-28-25-23(24)11-20(13-27-25)19-4-5-22(18-6-8-33-9-7-18)21(10-19)15-30(2)3/h4-5,10-11,13-14,17-18,31H,6-9,12,15-16H2,1-3H3,(H,27,28)(H,29,32).
What are the key properties of 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-N-(3-hydroxy-2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 164782595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).