N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide

C38H40Cl2N6O4 — CID 167109548

About N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide

N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167109548) has the molecular formula C38H40Cl2N6O4 and a molecular weight of 715.68 g/mol. Its IUPAC name is N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167109548
• Molecular Formula: C38H40Cl2N6O4
• Molecular Weight: 715.68 g/mol
• Exact Mass: 714.25
• IUPAC Name: N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(/C(=C/c2c(C)cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn23)N=C)c(OC)cc1N1CC2CCC(C1)N2C1CC1
• InChI: InChI=1S/C38H40Cl2N6O4/c1-7-34(47)43-28-15-25(31(48-4)17-30(28)44-19-23-10-11-24(20-44)46(23)22-8-9-22)27(41-3)16-29-21(2)14-26(38-42-12-13-45(29)38)35-36(39)32(49-5)18-33(50-6)37(35)40/h7,12-18,22-24H,1,3,8-11,19-20H2,2,4-6H3,(H,43,47)/b27-16-
• InChIKey: SSHRYDYTYFYDJT-YUMHPJSZSA-N
• XLogP: 7.78
• TPSA: 92.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide (CID 167109548) is N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-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)cc1N1CC2CCC(C1)N2C1CC1.

What is the InChIKey of N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is SSHRYDYTYFYDJT-YUMHPJSZSA-N. The full InChI is InChI=1S/C38H40Cl2N6O4/c1-7-34(47)43-28-15-25(31(48-4)17-30(28)44-19-23-10-11-24(20-44)46(23)22-8-9-22)27(41-3)16-29-21(2)14-26(38-42-12-13-45(29)38)35-36(39)32(49-5)18-33(50-6)37(35)40/h7,12-18,22-24H,1,3,8-11,19-20H2,2,4-6H3,(H,43,47)/b27-16-.

What are the key properties of N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide?

N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 715.68 g/mol, XLogP of 7.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167109548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).