tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate

C33H32ClN5O4 — CID 71230433

IUPACtert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC23C1CN3c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIInChI=1S/C33H32ClN5O4/c1-32(2,3)43-31(42)38-18-22-14-33(22)27(38)19-39(33)28-12-9-20(15-35-28)30(41)36-16-21-17-37(24-7-5-4-6-8-24)26-13-23(34)10-11-25(26)29(21)40/h4-13,15,17,22,27H,14,16,18-19H2,1-3H3,(H,36,41)
InChIKeyOOXQEVBVXIFYIC-UHFFFAOYSA-N
MW598.10 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate

tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate (PubChem CID 71230433) has the molecular formula C33H32ClN5O4 and a molecular weight of 598.10 g/mol. Its IUPAC name is tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
PubChem CID71230433
Molecular FormulaC33H32ClN5O4
Molecular Weight598.10 g/mol
Exact Mass597.21
IUPAC Nametert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC23C1CN3c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1
InChIInChI=1S/C33H32ClN5O4/c1-32(2,3)43-31(42)38-18-22-14-33(22)27(38)19-39(33)28-12-9-20(15-35-28)30(41)36-16-21-17-37(24-7-5-4-6-8-24)26-13-23(34)10-11-25(26)29(21)40/h4-13,15,17,22,27H,14,16,18-19H2,1-3H3,(H,36,41)
InChIKeyOOXQEVBVXIFYIC-UHFFFAOYSA-N
XLogP5.17
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71209027
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-methoxypyridine-3-carboxamide
CID 71208877
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
6-(4-aminopiperidin-1-yl)pyridine-3-carboxylic acid;N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 159189130
6-(2-methoxyethylamino)-N-[(7-methyl-4-oxo-1-phenylquinolin-3-yl)methyl]pyridine-3-carboxamide
CID 123565135
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
N-[[1-(2-fluorophenyl)-7-iodo-4-oxoquinolin-3-yl]methyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 118601546
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
[7-chloro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate?
The IUPAC name of tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate (CID 71230433) is tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate?
The canonical SMILES for tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate is CC(C)(C)OC(=O)N1CC2CC23C1CN3c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1.
What is the InChIKey of tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate?
The InChIKey is OOXQEVBVXIFYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O4/c1-32(2,3)43-31(42)38-18-22-14-33(22)27(38)19-39(33)28-12-9-20(15-35-28)30(41)36-16-21-17-37(24-7-5-4-6-8-24)26-13-23(34)10-11-25(26)29(21)40/h4-13,15,17,22,27H,14,16,18-19H2,1-3H3,(H,36,41).
What are the key properties of tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate?
tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate has a molecular weight of 598.10 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate is sourced from PubChem (CID 71230433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).