N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide

C45H50N10O5S — CID 177209223

IUPACN-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6csc7nccnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C45H50N10O5S/c1-60-41-22-33(6-7-34(41)43(58)49-36-8-5-31(26-56)48-39(36)27-57)53-19-9-29(10-20-53)24-52-17-11-32(12-18-52)55-25-30-21-38(40(23-37(30)51-55)54-15-3-2-4-16-54)50-44(59)35-28-61-45-42(35)46-13-14-47-45/h6-7,13-14,21-23,25,28-29,32,36,48H,2-5,8-12,15-20,24H2,1H3,(H,49,58)(H,50,59)/t36-/m1/s1
InChIKeyRWZFUQTZUHJGTB-PSXMRANNSA-N
MW843.03 g/mol
LogP5.76
Rot. Bonds10

About N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide

N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide (PubChem CID 177209223) has the molecular formula C45H50N10O5S and a molecular weight of 843.03 g/mol. Its IUPAC name is N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide
PubChem CID177209223
Molecular FormulaC45H50N10O5S
Molecular Weight843.03 g/mol
Exact Mass842.37
IUPAC NameN-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESCOc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6csc7nccnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@@H]1CCC(=C=O)NC1=C=O
InChIInChI=1S/C45H50N10O5S/c1-60-41-22-33(6-7-34(41)43(58)49-36-8-5-31(26-56)48-39(36)27-57)53-19-9-29(10-20-53)24-52-17-11-32(12-18-52)55-25-30-21-38(40(23-37(30)51-55)54-15-3-2-4-16-54)50-44(59)35-28-61-45-42(35)46-13-14-47-45/h6-7,13-14,21-23,25,28-29,32,36,48H,2-5,8-12,15-20,24H2,1H3,(H,49,58)(H,50,59)/t36-/m1/s1
InChIKeyRWZFUQTZUHJGTB-PSXMRANNSA-N
XLogP5.76
TPSA166.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.03
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide with MolForge

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Related Compounds

N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 177209038
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 177209137
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]tetrazolo[1,5-a]pyridine-5-carboxamide
CID 177209238
4-[4-[[4-[5-(1,3-benzothiazol-4-ylmethylamino)-6-piperidin-1-ylindazol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]-2-methoxybenzamide
CID 177209062
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-7-methylimidazo[1,2-a]pyrimidine-5-carboxamide
CID 177209122
N-[2-[1-[[1-[4-[[(3S)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 177209166
4-[4-[[4-(5-amino-6-piperidin-1-ylindazol-2-yl)piperidin-1-yl]methyl]piperidin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 177209130
6-amino-N-[2-[1-[[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]pyridazine-4-carboxamide
CID 177209077
N-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methylamino]cyclohexyl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
CID 177209176
N-[2-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-5-isocyanopyridine-3-carboxamide
CID 170520406
2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504551
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504580

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide (CID 177209223) is N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide is COc1cc(N2CCC(CN3CCC(n4cc5cc(NC(=O)c6csc7nccnc67)c(N6CCCCC6)cc5n4)CC3)CC2)ccc1C(=O)N[C@@H]1CCC(=C=O)NC1=C=O.
What is the InChIKey of N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The InChIKey is RWZFUQTZUHJGTB-PSXMRANNSA-N. The full InChI is InChI=1S/C45H50N10O5S/c1-60-41-22-33(6-7-34(41)43(58)49-36-8-5-31(26-56)48-39(36)27-57)53-19-9-29(10-20-53)24-52-17-11-32(12-18-52)55-25-30-21-38(40(23-37(30)51-55)54-15-3-2-4-16-54)50-44(59)35-28-61-45-42(35)46-13-14-47-45/h6-7,13-14,21-23,25,28-29,32,36,48H,2-5,8-12,15-20,24H2,1H3,(H,49,58)(H,50,59)/t36-/m1/s1.
What are the key properties of N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide?
N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide has a molecular weight of 843.03 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[1-[4-[[(3R)-2,6-bis(oxomethylidene)piperidin-3-yl]carbamoyl]-3-methoxyphenyl]piperidin-4-yl]methyl]piperidin-4-yl]-6-piperidin-1-ylindazol-5-yl]thieno[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 177209223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).