N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide

C22H25N5O2 — CID 129248512

IUPACN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3
InChIKeyPIXXMMKGODQEHQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.45
Rot. Bonds6

About N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide

N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide (PubChem CID 129248512) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
PubChem CID129248512
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3
InChIKeyPIXXMMKGODQEHQ-UHFFFAOYSA-N
XLogP2.45
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide (CID 129248512) is N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cnc2nc(N3CCC(CO)C3)n(Cc3ccccc3)c2c1.
What is the InChIKey of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
The InChIKey is PIXXMMKGODQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-20(29)25(2)18-11-19-21(23-12-18)24-22(26-10-9-17(13-26)15-28)27(19)14-16-7-5-4-6-8-16/h3-8,11-12,17,28H,1,9-10,13-15H2,2H3.
What are the key properties of N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide?
N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide has a molecular weight of 391.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]imidazo[4,5-b]pyridin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 129248512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).