N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide

C36H37Cl2N5O6S — CID 167109464

IUPACN-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C(=C/c2c(C)cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn23)N=C)c(OC)cc1N1CC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C36H37Cl2N5O6S/c1-7-31(44)41-25-15-22(28(47-4)17-27(25)42-19-36(20-42)8-12-50(45,46)13-9-36)24(39-3)16-26-21(2)14-23(35-40-10-11-43(26)35)32-33(37)29(48-5)18-30(49-6)34(32)38/h7,10-11,14-18H,1,3,8-9,12-13,19-20H2,2,4-6H3,(H,41,44)/b24-16-
InChIKeyBPTDWZNXCBZGGT-JLPGSUDCSA-N
MW738.69 g/mol
LogP6.98
Rot. Bonds10

About N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide

N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide (PubChem CID 167109464) has the molecular formula C36H37Cl2N5O6S and a molecular weight of 738.69 g/mol. Its IUPAC name is N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide
PubChem CID167109464
Molecular FormulaC36H37Cl2N5O6S
Molecular Weight738.69 g/mol
Exact Mass737.18
IUPAC NameN-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C(=C/c2c(C)cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn23)N=C)c(OC)cc1N1CC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C36H37Cl2N5O6S/c1-7-31(44)41-25-15-22(28(47-4)17-27(25)42-19-36(20-42)8-12-50(45,46)13-9-36)24(39-3)16-26-21(2)14-23(35-40-10-11-43(26)35)32-33(37)29(48-5)18-30(49-6)34(32)38/h7,10-11,14-18H,1,3,8-9,12-13,19-20H2,2,4-6H3,(H,41,44)/b24-16-
InChIKeyBPTDWZNXCBZGGT-JLPGSUDCSA-N
XLogP6.98
TPSA123.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide (CID 167109464) is N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(/C(=C/c2c(C)cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn23)N=C)c(OC)cc1N1CC2(CCS(=O)(=O)CC2)C1.
What is the InChIKey of N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BPTDWZNXCBZGGT-JLPGSUDCSA-N. The full InChI is InChI=1S/C36H37Cl2N5O6S/c1-7-31(44)41-25-15-22(28(47-4)17-27(25)42-19-36(20-42)8-12-50(45,46)13-9-36)24(39-3)16-26-21(2)14-23(35-40-10-11-43(26)35)32-33(37)29(48-5)18-30(49-6)34(32)38/h7,10-11,14-18H,1,3,8-9,12-13,19-20H2,2,4-6H3,(H,41,44)/b24-16-.
What are the key properties of N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide?
N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 738.69 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-2-(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167109464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).