(5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine

C27H37ClN6O — CID 137052739

About (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine

(5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine (PubChem CID 137052739) has the molecular formula C27H37ClN6O and a molecular weight of 497.09 g/mol. Its IUPAC name is (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine.

Molecular Properties

• Compound Name: (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine
• PubChem CID: 137052739
• Molecular Formula: C27H37ClN6O
• Molecular Weight: 497.09 g/mol
• Exact Mass: 496.27
• IUPAC Name: (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine
• SMILES: C/N=C1C(\Cl)=C/CCCc2[nH]c(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc2\1
• InChI: InChI=1S/C27H37ClN6O/c1-29-25-22(28)6-4-5-7-23-26(25)31-27(30-23)21-9-8-20(18-24(21)35-3)33-12-10-19(11-13-33)34-16-14-32(2)15-17-34/h6,8-9,18-19H,4-5,7,10-17H2,1-3H3,(H,30,31)/b22-6+,29-25+
• InChIKey: YEEUMUXRZIXMFF-DHADAIEWSA-N
• XLogP: 4.18
• TPSA: 59.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.09
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine?

The IUPAC name of (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine (CID 137052739) is (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine.

What is the SMILES notation for (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine?

The canonical SMILES for (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine is C/N=C1C(\Cl)=C/CCCc2[nH]c(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc2\1.

What is the InChIKey of (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine?

The InChIKey is YEEUMUXRZIXMFF-DHADAIEWSA-N. The full InChI is InChI=1S/C27H37ClN6O/c1-29-25-22(28)6-4-5-7-23-26(25)31-27(30-23)21-9-8-20(18-24(21)35-3)33-12-10-19(11-13-33)34-16-14-32(2)15-17-34/h6,8-9,18-19H,4-5,7,10-17H2,1-3H3,(H,30,31)/b22-6+,29-25+.

What are the key properties of (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine?

(5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine has a molecular weight of 497.09 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N-methyl-1,7,8,9-tetrahydrocycloocta[d]imidazol-4-imine is sourced from PubChem (CID 137052739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).