tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate

C22H30N4O4 — CID 51965377

IUPACtert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCn1ncc(=O)c2ccccc21
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-17-10-6-5-9-16(17)24-20(28)12-13-26-18-11-7-4-8-15(18)19(27)14-23-26/h4,7-8,11,14,16-17H,5-6,9-10,12-13H2,1-3H3,(H,24,28)(H,25,29)/t16-,17-/m1/s1
InChIKeyGEPHVTDVXSUBJW-IAGOWNOFSA-N
MW414.51 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate (PubChem CID 51965377) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate
PubChem CID51965377
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCn1ncc(=O)c2ccccc21
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-17-10-6-5-9-16(17)24-20(28)12-13-26-18-11-7-4-8-15(18)19(27)14-23-26/h4,7-8,11,14,16-17H,5-6,9-10,12-13H2,1-3H3,(H,24,28)(H,25,29)/t16-,17-/m1/s1
InChIKeyGEPHVTDVXSUBJW-IAGOWNOFSA-N
XLogP2.74
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate with MolForge

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide
CID 24936064
(S)-3-methyl-N-(4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl)-4-oxo-1,4-dihydroquinoline-2-carboxamide
CID 44446395
3-(4-oxocinnolin-1-yl)-N-prop-2-enylpropanamide
CID 9400141
N-[1-(1-adamantyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 18097787
3-(4-oxocinnolin-1-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 40055874
3-(4-oxocinnolin-1-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 40091745
(S)-N-(4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide
CID 44446396
(S)-N-(4-(isopropylamino)-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-oxo-1,4-dihydroquinoline-2-carboxamide
CID 44446397
N-Cyclohexyl-2-(((2-(2-methyl-3-phenyl-2-propenylidene)hydrazino)(oxo)acetyl)amino)benzamide
CID 99907577
N-cyclopropyl-2-(4-oxocinnolin-1-yl)acetamide
CID 8352102
N-(2-Methylpropyl)-4-oxo-1-phenyl-1,4-dihydrocinnoline-3-carboxamide
CID 53169742
1-[2-[3-(Dimethylamino)-4-ethylpyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 71927912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate (CID 51965377) is tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)CCn1ncc(=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate?
The InChIKey is GEPHVTDVXSUBJW-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)30-21(29)25-17-10-6-5-9-16(17)24-20(28)12-13-26-18-11-7-4-8-15(18)19(27)14-23-26/h4,7-8,11,14,16-17H,5-6,9-10,12-13H2,1-3H3,(H,24,28)(H,25,29)/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[3-(4-oxocinnolin-1-yl)propanoylamino]cyclohexyl]carbamate is sourced from PubChem (CID 51965377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).