N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol

C49H69ClN8O3 — CID 142388708

About N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol

N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol (PubChem CID 142388708) has the molecular formula C49H69ClN8O3 and a molecular weight of 853.60 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol
• PubChem CID: 142388708
• Molecular Formula: C49H69ClN8O3
• Molecular Weight: 853.60 g/mol
• Exact Mass: 852.52
• IUPAC Name: N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol
• SMILES: CC.CC/C=C(/Nc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CC3CC3)C4)c2CCC)c1Cl)c1nc2c(n1C)CCN(CC1CCC(C=O)CC1)C2.CO
• InChI: InChI=1S/C46H59ClN8O2.C2H6.CH4O/c1-5-9-34-33(11-7-13-36(34)51-46(57)45-50-40-28-55(25-30-15-16-30)24-22-42(40)53(45)4)35-12-8-14-37(43(35)47)48-38(10-6-2)44-49-39-27-54(23-21-41(39)52(44)3)26-31-17-19-32(29-56)20-18-31;2*1-2/h7-8,10-14,29-32,48H,5-6,9,15-28H2,1-4H3,(H,51,57);1-2H3;2H,1H3/b38-10+
• InChIKey: ABPUYISCWIILQZ-MCRLIPOLSA-N
• XLogP: 9.31
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.60
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol?

The IUPAC name of N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol (CID 142388708) is N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol.

What is the SMILES notation for N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol?

The canonical SMILES for N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol is CC.CC/C=C(/Nc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CC3CC3)C4)c2CCC)c1Cl)c1nc2c(n1C)CCN(CC1CCC(C=O)CC1)C2.CO.

What is the InChIKey of N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol?

The InChIKey is ABPUYISCWIILQZ-MCRLIPOLSA-N. The full InChI is InChI=1S/C46H59ClN8O2.C2H6.CH4O/c1-5-9-34-33(11-7-13-36(34)51-46(57)45-50-40-28-55(25-30-15-16-30)24-22-42(40)53(45)4)35-12-8-14-37(43(35)47)48-38(10-6-2)44-49-39-27-54(23-21-41(39)52(44)3)26-31-17-19-32(29-56)20-18-31;2*1-2/h7-8,10-14,29-32,48H,5-6,9,15-28H2,1-4H3,(H,51,57);1-2H3;2H,1H3/b38-10+;;.

What are the key properties of N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol?

N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol has a molecular weight of 853.60 g/mol, XLogP of 9.31, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[[(E)-1-[5-[(4-formylcyclohexyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]but-1-enyl]amino]phenyl]-2-propylphenyl]-5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;ethane;methanol is sourced from PubChem (CID 142388708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).