(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile

C23H27ClN4O — CID 137470117

IUPAC(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/C)c1cc(OC[C@@H]2CCCN(CC)C2)c2cncn2c1Cl
InChIInChI=1S/C23H27ClN4O/c1-4-18(12-25)9-8-17(3)20-11-22(21-13-26-16-28(21)23(20)24)29-15-19-7-6-10-27(5-2)14-19/h4,8-9,11,13,16,19H,1,5-7,10,14-15H2,2-3H3/b17-8+,18-9+/t19-/m1/s1
InChIKeyRWASFSPORUADEG-BYGQCYTQSA-N
MW410.95 g/mol
LogP5.14
Rot. Bonds7

About (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile

(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile (PubChem CID 137470117) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile
PubChem CID137470117
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/C)c1cc(OC[C@@H]2CCCN(CC)C2)c2cncn2c1Cl
InChIInChI=1S/C23H27ClN4O/c1-4-18(12-25)9-8-17(3)20-11-22(21-13-26-16-28(21)23(20)24)29-15-19-7-6-10-27(5-2)14-19/h4,8-9,11,13,16,19H,1,5-7,10,14-15H2,2-3H3/b17-8+,18-9+/t19-/m1/s1
InChIKeyRWASFSPORUADEG-BYGQCYTQSA-N
XLogP5.14
TPSA53.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile (CID 137470117) is (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile is C=C/C(C#N)=C\C=C(/C)c1cc(OC[C@@H]2CCCN(CC)C2)c2cncn2c1Cl.
What is the InChIKey of (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile?
The InChIKey is RWASFSPORUADEG-BYGQCYTQSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-4-18(12-25)9-8-17(3)20-11-22(21-13-26-16-28(21)23(20)24)29-15-19-7-6-10-27(5-2)14-19/h4,8-9,11,13,16,19H,1,5-7,10,14-15H2,2-3H3/b17-8+,18-9+/t19-/m1/s1.
What are the key properties of (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile?
(2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile has a molecular weight of 410.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[5-chloro-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]-2-ethenylhexa-2,4-dienenitrile is sourced from PubChem (CID 137470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).