tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H32N4O5 — CID 90430192

IUPACtert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc2[nH]c(=O)c3cc(CC(C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)ccc3c2c1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)38-28(36)33-19-7-6-17(13-19)25(33)27(35)31-18(15-30)11-16-5-9-21-22-14-20(37-4)8-10-24(22)32-26(34)23(21)12-16/h5,8-10,12,14,17-19,25H,6-7,11,13H2,1-4H3,(H,31,35)(H,32,34)/t17-,18?,19+,25-/m0/s1
InChIKeyUOQOYINELJPIGK-ZZBWKKSSSA-N
MW516.60 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430192) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430192
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Nametert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ccc2[nH]c(=O)c3cc(CC(C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)ccc3c2c1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)38-28(36)33-19-7-6-17(13-19)25(33)27(35)31-18(15-30)11-16-5-9-21-22-14-20(37-4)8-10-24(22)32-26(34)23(21)12-16/h5,8-10,12,14,17-19,25H,6-7,11,13H2,1-4H3,(H,31,35)(H,32,34)/t17-,18?,19+,25-/m0/s1
InChIKeyUOQOYINELJPIGK-ZZBWKKSSSA-N
XLogP4.03
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430192) is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COc1ccc2[nH]c(=O)c3cc(CC(C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)ccc3c2c1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UOQOYINELJPIGK-ZZBWKKSSSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(2,3)38-28(36)33-19-7-6-17(13-19)25(33)27(35)31-18(15-30)11-16-5-9-21-22-14-20(37-4)8-10-24(22)32-26(34)23(21)12-16/h5,8-10,12,14,17-19,25H,6-7,11,13H2,1-4H3,(H,31,35)(H,32,34)/t17-,18?,19+,25-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(2-methoxy-6-oxo-5H-phenanthridin-8-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).