[4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol

C65H58Cl2N12O4 — CID 144831215

About [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol

[4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol (PubChem CID 144831215) has the molecular formula C65H58Cl2N12O4 and a molecular weight of 1142.16 g/mol. Its IUPAC name is [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol
• PubChem CID: 144831215
• Molecular Formula: C65H58Cl2N12O4
• Molecular Weight: 1142.16 g/mol
• Exact Mass: 1140.41
• IUPAC Name: [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol
• SMILES: C=C(C)N1CCC(C(O)(C2=C=C=c3nc(OC)c(Cc4ccc(-n5cnc(COc6nc7ccc(C(O)(c8ccc(C)nc8C)c8cnnn8C)cc7c(Cl)c6Cc6ccc(-n7cccn7)cc6)n5)cc4)c(Cl)c3=C2)c2ccccc2)CC1
• InChI: InChI=1S/C65H58Cl2N12O4/c1-40(2)77-31-27-46(28-32-77)64(80,45-11-8-7-9-12-45)47-18-25-56-51(35-47)60(66)53(62(72-56)82-6)33-43-16-22-50(23-17-43)79-39-68-59(74-79)38-83-63-54(34-44-14-20-49(21-15-44)78-30-10-29-70-78)61(67)52-36-48(19-26-57(52)73-63)65(81,58-37-69-75-76(58)5)55-24-13-41(3)71-42(55)4/h7-17,19-24,26,29-30,35-37,39,46,80-81H,1,27-28,31-34,38H2,2-6H3
• InChIKey: YRMWEGVDTWXMJY-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 180.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.16
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol?

The IUPAC name of [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol (CID 144831215) is [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol is C=C(C)N1CCC(C(O)(C2=C=C=c3nc(OC)c(Cc4ccc(-n5cnc(COc6nc7ccc(C(O)(c8ccc(C)nc8C)c8cnnn8C)cc7c(Cl)c6Cc6ccc(-n7cccn7)cc6)n5)cc4)c(Cl)c3=C2)c2ccccc2)CC1.

What is the InChIKey of [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol?

The InChIKey is YRMWEGVDTWXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58Cl2N12O4/c1-40(2)77-31-27-46(28-32-77)64(80,45-11-8-7-9-12-45)47-18-25-56-51(35-47)60(66)53(62(72-56)82-6)33-43-16-22-50(23-17-43)79-39-68-59(74-79)38-83-63-54(34-44-14-20-49(21-15-44)78-30-10-29-70-78)61(67)52-36-48(19-26-57(52)73-63)65(81,58-37-69-75-76(58)5)55-24-13-41(3)71-42(55)4/h7-17,19-24,26,29-30,35-37,39,46,80-81H,1,27-28,31-34,38H2,2-6H3.

What are the key properties of [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol?

[4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol has a molecular weight of 1142.16 g/mol, XLogP of 9.29, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[[4-[3-[[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-yl]oxymethyl]-1,2,4-triazol-1-yl]phenyl]methyl]-2-methoxyquinolin-6-yl]-phenyl-(1-prop-1-en-2-ylpiperidin-4-yl)methanol is sourced from PubChem (CID 144831215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).