3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H19Cl2N5O — CID 123917432

IUPAC3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(\CC1C2C=CC(C2)C1C(N)=O)c1c(Cl)cnc2nc(-c3ccccc3Cl)[nH]c12
InChIInChI=1S/C22H19Cl2N5O/c23-14-4-2-1-3-12(14)21-28-19-18(15(24)9-27-22(19)29-21)16(25)8-13-10-5-6-11(7-10)17(13)20(26)30/h1-6,9-11,13,17,25H,7-8H2,(H2,26,30)(H,27,28,29)/b25-16+
InChIKeyOBDDZVPMRUPNPN-PCLIKHOPSA-N
MW440.33 g/mol
LogP4.61
Rot. Bonds5

About 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 123917432) has the molecular formula C22H19Cl2N5O and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID123917432
Molecular FormulaC22H19Cl2N5O
Molecular Weight440.33 g/mol
Exact Mass439.10
IUPAC Name3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILES[H]/N=C(\CC1C2C=CC(C2)C1C(N)=O)c1c(Cl)cnc2nc(-c3ccccc3Cl)[nH]c12
InChIInChI=1S/C22H19Cl2N5O/c23-14-4-2-1-3-12(14)21-28-19-18(15(24)9-27-22(19)29-21)16(25)8-13-10-5-6-11(7-10)17(13)20(26)30/h1-6,9-11,13,17,25H,7-8H2,(H2,26,30)(H,27,28,29)/b25-16+
InChIKeyOBDDZVPMRUPNPN-PCLIKHOPSA-N
XLogP4.61
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 123917432) is 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is [H]/N=C(\CC1C2C=CC(C2)C1C(N)=O)c1c(Cl)cnc2nc(-c3ccccc3Cl)[nH]c12.
What is the InChIKey of 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is OBDDZVPMRUPNPN-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H19Cl2N5O/c23-14-4-2-1-3-12(14)21-28-19-18(15(24)9-27-22(19)29-21)16(25)8-13-10-5-6-11(7-10)17(13)20(26)30/h1-6,9-11,13,17,25H,7-8H2,(H2,26,30)(H,27,28,29)/b25-16+.
What are the key properties of 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 440.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-chloro-2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-iminoethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 123917432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).