(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide

C22H25N5O — CID 58787430

IUPAC(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3cccnc3n2[C@@H]2CCCN(C)C2)c1
InChIInChI=1S/C22H25N5O/c1-23-20(28)11-10-16-6-3-7-17(14-16)21-25-19-9-4-12-24-22(19)27(21)18-8-5-13-26(2)15-18/h3-4,6-7,9-12,14,18H,5,8,13,15H2,1-2H3,(H,23,28)/b11-10+/t18-/m1/s1
InChIKeyQVZDRXMJBUGBTH-DOJUMQAQSA-N
MW375.48 g/mol
LogP3.12
Rot. Bonds4

About (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide

(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 58787430) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
PubChem CID58787430
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3cccnc3n2[C@@H]2CCCN(C)C2)c1
InChIInChI=1S/C22H25N5O/c1-23-20(28)11-10-16-6-3-7-17(14-16)21-25-19-9-4-12-24-22(19)27(21)18-8-5-13-26(2)15-18/h3-4,6-7,9-12,14,18H,5,8,13,15H2,1-2H3,(H,23,28)/b11-10+/t18-/m1/s1
InChIKeyQVZDRXMJBUGBTH-DOJUMQAQSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide (CID 58787430) is (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide is CNC(=O)/C=C/c1cccc(-c2nc3cccnc3n2[C@@H]2CCCN(C)C2)c1.
What is the InChIKey of (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide?
The InChIKey is QVZDRXMJBUGBTH-DOJUMQAQSA-N. The full InChI is InChI=1S/C22H25N5O/c1-23-20(28)11-10-16-6-3-7-17(14-16)21-25-19-9-4-12-24-22(19)27(21)18-8-5-13-26(2)15-18/h3-4,6-7,9-12,14,18H,5,8,13,15H2,1-2H3,(H,23,28)/b11-10+/t18-/m1/s1.
What are the key properties of (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide?
(E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 375.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[3-[3-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 58787430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).