tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

C33H45N9O3 — CID 146558569

IUPACtert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(N5CCC6CCN(C(=O)OC(C)(C)C)CC6C5)cc4)n3)C2)C1=O
InChIInChI=1S/C33H45N9O3/c1-33(2,3)45-32(44)41-15-12-23-11-14-39(20-24(23)21-41)26-9-7-25(8-10-26)36-30-28(18-34)35-19-29(37-30)40-13-5-6-27(22-40)42-17-16-38(4)31(42)43/h7-10,19,23-24,27H,5-6,11-17,20-22H2,1-4H3,(H,36,37)/t23?,24?,27-/m1/s1
InChIKeyLGJKEMRPFYWFOC-PUUKEUDRSA-N
MW615.78 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate

tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (PubChem CID 146558569) has the molecular formula C33H45N9O3 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
PubChem CID146558569
Molecular FormulaC33H45N9O3
Molecular Weight615.78 g/mol
Exact Mass615.36
IUPAC Nametert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(N5CCC6CCN(C(=O)OC(C)(C)C)CC6C5)cc4)n3)C2)C1=O
InChIInChI=1S/C33H45N9O3/c1-33(2,3)45-32(44)41-15-12-23-11-14-39(20-24(23)21-41)26-9-7-25(8-10-26)36-30-28(18-34)35-19-29(37-30)40-13-5-6-27(22-40)42-17-16-38(4)31(42)43/h7-10,19,23-24,27H,5-6,11-17,20-22H2,1-4H3,(H,36,37)/t23?,24?,27-/m1/s1
InChIKeyLGJKEMRPFYWFOC-PUUKEUDRSA-N
XLogP4.51
TPSA121.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate (CID 146558569) is tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc(N5CCC6CCN(C(=O)OC(C)(C)C)CC6C5)cc4)n3)C2)C1=O.
What is the InChIKey of tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
The InChIKey is LGJKEMRPFYWFOC-PUUKEUDRSA-N. The full InChI is InChI=1S/C33H45N9O3/c1-33(2,3)45-32(44)41-15-12-23-11-14-39(20-24(23)21-41)26-9-7-25(8-10-26)36-30-28(18-34)35-19-29(37-30)40-13-5-6-27(22-40)42-17-16-38(4)31(42)43/h7-10,19,23-24,27H,5-6,11-17,20-22H2,1-4H3,(H,36,37)/t23?,24?,27-/m1/s1.
What are the key properties of tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate?
tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 146558569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).