methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate

C39H48N12O5 — CID 177195739

IUPACmethyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(N4CCC(N5CCC(n6ncc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)cc3)n2)C1
InChIInChI=1S/C39H48N12O5/c1-56-39(55)49-16-3-4-26(24-49)43-33-23-41-35(36(40)53)37(45-33)44-25-7-9-27(10-8-25)47-17-11-28(12-18-47)48-19-13-29(14-20-48)51-32-6-2-5-31(30(32)22-42-51)50-21-15-34(52)46-38(50)54/h2,5-10,22-23,26,28-29H,3-4,11-21,24H2,1H3,(H2,40,53)(H2,43,44,45)(H,46,52,54)/t26-/m1/s1
InChIKeyWYWKUYOUDBUBST-AREMUKBSSA-N
MW764.89 g/mol
LogP4.06
Rot. Bonds9

About methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate

methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 177195739) has the molecular formula C39H48N12O5 and a molecular weight of 764.89 g/mol. Its IUPAC name is methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID177195739
Molecular FormulaC39H48N12O5
Molecular Weight764.89 g/mol
Exact Mass764.39
IUPAC Namemethyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(N4CCC(N5CCC(n6ncc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)cc3)n2)C1
InChIInChI=1S/C39H48N12O5/c1-56-39(55)49-16-3-4-26(24-49)43-33-23-41-35(36(40)53)37(45-33)44-25-7-9-27(10-8-25)47-17-11-28(12-18-47)48-19-13-29(14-20-48)51-32-6-2-5-31(30(32)22-42-51)50-21-15-34(52)46-38(50)54/h2,5-10,22-23,26,28-29H,3-4,11-21,24H2,1H3,(H2,40,53)(H2,43,44,45)(H,46,52,54)/t26-/m1/s1
InChIKeyWYWKUYOUDBUBST-AREMUKBSSA-N
XLogP4.06
TPSA196.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 177195739) is methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(N4CCC(N5CCC(n6ncc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)cc3)n2)C1.
What is the InChIKey of methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is WYWKUYOUDBUBST-AREMUKBSSA-N. The full InChI is InChI=1S/C39H48N12O5/c1-56-39(55)49-16-3-4-26(24-49)43-33-23-41-35(36(40)53)37(45-33)44-25-7-9-27(10-8-25)47-17-11-28(12-18-47)48-19-13-29(14-20-48)51-32-6-2-5-31(30(32)22-42-51)50-21-15-34(52)46-38(50)54/h2,5-10,22-23,26,28-29H,3-4,11-21,24H2,1H3,(H2,40,53)(H2,43,44,45)(H,46,52,54)/t26-/m1/s1.
What are the key properties of methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate?
methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 764.89 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[5-carbamoyl-6-[4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]piperidin-1-yl]anilino]pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 177195739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).