tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate

C25H35ClN2O5 — CID 59134400

IUPACtert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)OC(C)(C)C)[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)cc(Cl)[n+]3[O-]
InChIInChI=1S/C25H35ClN2O5/c1-8-9-10-11-27(23(30)33-24(3,4)5)21-17-13-18-16(15(2)12-20(26)28(18)31)14-19(17)32-25(6,7)22(21)29/h12-14,21-22,29H,8-11H2,1-7H3/t21-,22+/m0/s1
InChIKeyQOVGTRNTWHAHOG-FCHUYYIVSA-N
MW479.02 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate

tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate (PubChem CID 59134400) has the molecular formula C25H35ClN2O5 and a molecular weight of 479.02 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate
PubChem CID59134400
Molecular FormulaC25H35ClN2O5
Molecular Weight479.02 g/mol
Exact Mass478.22
IUPAC Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate
SMILESCCCCCN(C(=O)OC(C)(C)C)[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)cc(Cl)[n+]3[O-]
InChIInChI=1S/C25H35ClN2O5/c1-8-9-10-11-27(23(30)33-24(3,4)5)21-17-13-18-16(15(2)12-20(26)28(18)31)14-19(17)32-25(6,7)22(21)29/h12-14,21-22,29H,8-11H2,1-7H3/t21-,22+/m0/s1
InChIKeyQOVGTRNTWHAHOG-FCHUYYIVSA-N
XLogP5.44
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate
CID 59134403
tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-9-methyl-2-methylidene-3,4-dihydropyrano[2,3-g]quinolin-4-yl]-N-pentylcarbamate
CID 89093592
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
tert-butyl N-[(6R,8aS)-2-amino-7,8-dihydroxy-6,7,8,8a-tetrahydro-4H-1,3-benzodioxin-6-yl]-N-octylcarbamate
CID 142219387
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N,N-dipentylcarbamate
CID 65142743
ethyl (3S,4R)-4-(dibutylamino)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylate
CID 59033838
tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
CID 70576118
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
CID 10717117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate (CID 59134400) is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate is CCCCCN(C(=O)OC(C)(C)C)[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)cc(Cl)[n+]3[O-].
What is the InChIKey of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate?
The InChIKey is QOVGTRNTWHAHOG-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H35ClN2O5/c1-8-9-10-11-27(23(30)33-24(3,4)5)21-17-13-18-16(15(2)12-20(26)28(18)31)14-19(17)32-25(6,7)22(21)29/h12-14,21-22,29H,8-11H2,1-7H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate?
tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate has a molecular weight of 479.02 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-pentylcarbamate is sourced from PubChem (CID 59134400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).