tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate

C30H31N3O4 — CID 137030092

IUPACtert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccc(NO)c(O)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(16-7-17-30)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-23-24(31-26)14-15-25(33-36)27(23)34/h4-6,8-15,18,33-34,36H,7,16-17H2,1-3H3,(H,32,35)
InChIKeyOJPTXMQFMQDRPE-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.98
Rot. Bonds5

About tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate (PubChem CID 137030092) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
PubChem CID137030092
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Nametert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccc(NO)c(O)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(16-7-17-30)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-23-24(31-26)14-15-25(33-36)27(23)34/h4-6,8-15,18,33-34,36H,7,16-17H2,1-3H3,(H,32,35)
InChIKeyOJPTXMQFMQDRPE-UHFFFAOYSA-N
XLogP6.98
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
tert-butyl N-[1-[4-(6-ethyl-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 123698040
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 158821519
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 152811384
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-(3-hydroxy-2-methyl-8-phenyl-4,5-dihydroimidazo[4,5-f]quinolin-7-yl)phenyl]cyclobutyl]carbamate
CID 123557753
tert-butyl N-[1-[4-(4-phenyl-1,6,8,12-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13,15,17-octaen-5-yl)phenyl]cyclobutyl]carbamate
CID 123720247
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-[5-(iodoamino)-3-phenylcyclohepta[b]pyridin-2-yl]phenyl]cyclobutyl]carbamate
CID 89265260
tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86683592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate (CID 137030092) is tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4ccc(NO)c(O)c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is OJPTXMQFMQDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(16-7-17-30)21-12-10-20(11-13-21)26-22(19-8-5-4-6-9-19)18-23-24(31-26)14-15-25(33-36)27(23)34/h4-6,8-15,18,33-34,36H,7,16-17H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 6.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 137030092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).