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

C24H30N2O2 — CID 46882037

IUPACN-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C24H30N2O2/c1-15(27)25-18-10-7-16(8-11-18)22-19-6-5-13-28-23(19)20-14-17(24(2,3)4)9-12-21(20)26-22/h7-12,14,19,22-23,26H,5-6,13H2,1-4H3,(H,25,27)/t19-,22-,23-/m0/s1
InChIKeyZJOYQFJHEWIBDD-VJBMBRPKSA-N
MW378.52 g/mol
LogP5.58
Rot. Bonds2

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

N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide (PubChem CID 46882037) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide
PubChem CID46882037
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC NameN-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C24H30N2O2/c1-15(27)25-18-10-7-16(8-11-18)22-19-6-5-13-28-23(19)20-14-17(24(2,3)4)9-12-21(20)26-22/h7-12,14,19,22-23,26H,5-6,13H2,1-4H3,(H,25,27)/t19-,22-,23-/m0/s1
InChIKeyZJOYQFJHEWIBDD-VJBMBRPKSA-N
XLogP5.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

Emd-534085
CID 23634407
5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 371501
9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 6487063
(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163025
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163393
(4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11185891
(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11300450
3-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11325207
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 11450574
2-((4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl)acetonitrile
CID 11472221

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide (CID 46882037) is N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide?
The InChIKey is ZJOYQFJHEWIBDD-VJBMBRPKSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-15(27)25-18-10-7-16(8-11-18)22-19-6-5-13-28-23(19)20-14-17(24(2,3)4)9-12-21(20)26-22/h7-12,14,19,22-23,26H,5-6,13H2,1-4H3,(H,25,27)/t19-,22-,23-/m0/s1.
What are the key properties of N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide?
N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide has a molecular weight of 378.52 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetamide is sourced from PubChem (CID 46882037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).