5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C49H60ClN9O3 — CID 175888173

IUPAC5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCOCC12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(CCC79CCC(CC7)C9)C8)c6Cl)c5C#N)n4C)C3)(CC1)C2
InChIInChI=1S/C49H60ClN9O3/c1-56-40-13-23-59(25-21-48-16-18-49(30-48,19-17-48)31-62-3)29-39(40)52-43(56)45(60)54-36-8-4-6-33(35(36)27-51)34-7-5-9-37(42(34)50)55-46(61)44-53-38-28-58(22-12-41(38)57(44)2)24-20-47-14-10-32(26-47)11-15-47/h4-9,32H,10-26,28-31H2,1-3H3,(H,54,60)(H,55,61)
InChIKeyUFYQWRXCGDQBJU-UHFFFAOYSA-N
MW858.53 g/mol
LogP8.52
Rot. Bonds13

About 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175888173) has the molecular formula C49H60ClN9O3 and a molecular weight of 858.53 g/mol. Its IUPAC name is 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID175888173
Molecular FormulaC49H60ClN9O3
Molecular Weight858.53 g/mol
Exact Mass857.45
IUPAC Name5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCOCC12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(CCC79CCC(CC7)C9)C8)c6Cl)c5C#N)n4C)C3)(CC1)C2
InChIInChI=1S/C49H60ClN9O3/c1-56-40-13-23-59(25-21-48-16-18-49(30-48,19-17-48)31-62-3)29-39(40)52-43(56)45(60)54-36-8-4-6-33(35(36)27-51)34-7-5-9-37(42(34)50)55-46(61)44-53-38-28-58(22-12-41(38)57(44)2)24-20-47-14-10-32(26-47)11-15-47/h4-9,32H,10-26,28-31H2,1-3H3,(H,54,60)(H,55,61)
InChIKeyUFYQWRXCGDQBJU-UHFFFAOYSA-N
XLogP8.52
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.53
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175888173) is 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is COCC12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(NC(=O)c7nc8c(n7C)CCN(CCC79CCC(CC7)C9)C8)c6Cl)c5C#N)n4C)C3)(CC1)C2.
What is the InChIKey of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is UFYQWRXCGDQBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60ClN9O3/c1-56-40-13-23-59(25-21-48-16-18-49(30-48,19-17-48)31-62-3)29-39(40)52-43(56)45(60)54-36-8-4-6-33(35(36)27-51)34-7-5-9-37(42(34)50)55-46(61)44-53-38-28-58(22-12-41(38)57(44)2)24-20-47-14-10-32(26-47)11-15-47/h4-9,32H,10-26,28-31H2,1-3H3,(H,54,60)(H,55,61).
What are the key properties of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 858.53 g/mol, XLogP of 8.52, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[2-chloro-3-[2-cyano-3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]phenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175888173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).