tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate

C23H28N2O3 — CID 58956336

IUPACtert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)24-16-11-12-19-18(14-16)21-17(10-7-13-27-21)20(25-19)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17,20-21,25H,7,10,13H2,1-3H3,(H,24,26)/t17-,20-,21-/m0/s1
InChIKeyOMAZSOOQXWQEFO-YYWHXJBOSA-N
MW380.49 g/mol
LogP5.67
Rot. Bonds2

About tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate

tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate (PubChem CID 58956336) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate
PubChem CID58956336
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)24-16-11-12-19-18(14-16)21-17(10-7-13-27-21)20(25-19)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17,20-21,25H,7,10,13H2,1-3H3,(H,24,26)/t17-,20-,21-/m0/s1
InChIKeyOMAZSOOQXWQEFO-YYWHXJBOSA-N
XLogP5.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate with MolForge

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Related Compounds

4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335
(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 70801567
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 46367352
4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 92878438
4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 154072320
(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane
CID 143069905
(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
CID 26367385
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25094643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate (CID 58956336) is tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate?
The InChIKey is OMAZSOOQXWQEFO-YYWHXJBOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)24-16-11-12-19-18(14-16)21-17(10-7-13-27-21)20(25-19)15-8-5-4-6-9-15/h4-6,8-9,11-12,14,17,20-21,25H,7,10,13H2,1-3H3,(H,24,26)/t17-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate?
tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]carbamate is sourced from PubChem (CID 58956336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).