1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

C24H32N2O — CID 46881628

IUPAC1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H32N2O/c1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16/h5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3/t18-,19+,22+,23+/m1/s1
InChIKeyWXIHHOOSOJQUAD-FUKQBSRTSA-N
MW364.53 g/mol
LogP5.21
Rot. Bonds3

About 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine

1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (PubChem CID 46881628) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
PubChem CID46881628
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine
SMILESCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H32N2O/c1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16/h5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3/t18-,19+,22+,23+/m1/s1
InChIKeyWXIHHOOSOJQUAD-FUKQBSRTSA-N
XLogP5.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine (CID 46881628) is 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
The InChIKey is WXIHHOOSOJQUAD-FUKQBSRTSA-N. The full InChI is InChI=1S/C24H32N2O/c1-24(2,3)17-10-13-21-20(14-17)23-19(12-11-18(27-23)15-25-4)22(26-21)16-8-6-5-7-9-16/h5-10,13-14,18-19,22-23,25-26H,11-12,15H2,1-4H3/t18-,19+,22+,23+/m1/s1.
What are the key properties of 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine?
1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine has a molecular weight of 364.53 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 46881628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).