pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate

C25H35ClN2O5 — CID 87544431

IUPACpentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate
SMILESCCCCCOC(=O)N[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)c(C(C)(C)C)c(Cl)[n+]3[O-]
InChIInChI=1S/C25H35ClN2O5/c1-8-9-10-11-32-23(30)27-20-16-12-17-15(13-18(16)33-25(6,7)21(20)29)14(2)19(24(3,4)5)22(26)28(17)31/h12-13,20-21,29H,8-11H2,1-7H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyRWKUNUFYVJGEOE-LEWJYISDSA-N
MW479.02 g/mol
LogP5.22
Rot. Bonds5

About pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate

pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate (PubChem CID 87544431) has the molecular formula C25H35ClN2O5 and a molecular weight of 479.02 g/mol. Its IUPAC name is pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate
PubChem CID87544431
Molecular FormulaC25H35ClN2O5
Molecular Weight479.02 g/mol
Exact Mass478.22
IUPAC Namepentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate
SMILESCCCCCOC(=O)N[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)c(C(C)(C)C)c(Cl)[n+]3[O-]
InChIInChI=1S/C25H35ClN2O5/c1-8-9-10-11-32-23(30)27-20-16-12-17-15(13-18(16)33-25(6,7)21(20)29)14(2)19(24(3,4)5)22(26)28(17)31/h12-13,20-21,29H,8-11H2,1-7H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyRWKUNUFYVJGEOE-LEWJYISDSA-N
XLogP5.22
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.22
H-Bond Donors ≤ 52
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'}

Analyze pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate with MolForge

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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-pentylcarbamate
CID 59134400
ethyl N-[(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)amino]carbamate
CID 14627732
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
[(3R,4S)-10-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-8-pentyl-3,4-dihydropyrano[2,3-g]quinolin-4-yl] carbamate
CID 91326883
octyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
CID 123509341
5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-N-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)pentanamide
CID 19734848
octyl N-[(9R)-4-methyl-9H-xanthen-9-yl]carbamate
CID 98547012
N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide
CID 10140155
butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 177205061
(3S,4R)-4-[[(E)-2-hexoxy-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 88512546
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
N-[3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]butane-1-sulfonamide
CID 57112800

Frequently Asked Questions

What is the IUPAC name of pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate?
The IUPAC name of pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate (CID 87544431) is pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate.
What is the SMILES notation for pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate?
The canonical SMILES for pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate is CCCCCOC(=O)N[C@H]1c2cc3c(cc2OC(C)(C)[C@@H]1O)c(C)c(C(C)(C)C)c(Cl)[n+]3[O-].
What is the InChIKey of pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate?
The InChIKey is RWKUNUFYVJGEOE-LEWJYISDSA-N. The full InChI is InChI=1S/C25H35ClN2O5/c1-8-9-10-11-32-23(30)27-20-16-12-17-15(13-18(16)33-25(6,7)21(20)29)14(2)19(24(3,4)5)22(26)28(17)31/h12-13,20-21,29H,8-11H2,1-7H3,(H,27,30)/t20-,21+/m0/s1.
What are the key properties of pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate?
pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate has a molecular weight of 479.02 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[(3R,4S)-8-tert-butyl-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]carbamate is sourced from PubChem (CID 87544431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).