5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol

C44H53N3O6 — CID 143070150

IUPAC5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2.Oc1cccc(C2Nc3ccc(N4CCOCC4)cc3C3OCCCC23)c1
InChIInChI=1S/C22H26N2O3.C22H27NO3/c25-17-4-1-3-15(13-17)21-18-5-2-10-27-22(18)19-14-16(6-7-20(19)23-21)24-8-11-26-12-9-24;1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h1,3-4,6-7,13-14,18,21-23,25H,2,5,8-12H2;6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3
InChIKeyTTXNGUHMLZACEJ-UHFFFAOYSA-N
MW719.92 g/mol
LogP8.89
Rot. Bonds3

About 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol

5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol (PubChem CID 143070150) has the molecular formula C44H53N3O6 and a molecular weight of 719.92 g/mol. Its IUPAC name is 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol.

Molecular Properties

Compound Name5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
PubChem CID143070150
Molecular FormulaC44H53N3O6
Molecular Weight719.92 g/mol
Exact Mass719.39
IUPAC Name5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
SMILESCC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2.Oc1cccc(C2Nc3ccc(N4CCOCC4)cc3C3OCCCC23)c1
InChIInChI=1S/C22H26N2O3.C22H27NO3/c25-17-4-1-3-15(13-17)21-18-5-2-10-27-22(18)19-14-16(6-7-20(19)23-21)24-8-11-26-12-9-24;1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h1,3-4,6-7,13-14,18,21-23,25H,2,5,8-12H2;6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3
InChIKeyTTXNGUHMLZACEJ-UHFFFAOYSA-N
XLogP8.89
TPSA115.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 58.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol with MolForge

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Related Compounds

3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-ethyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;3-[(4aS,5S,10bR)-9-propan-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
CID 157256123
4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
CID 158969583
4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;5-(3-methylphenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 159559007
3-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;3-[(4aS,5R,10bS)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol;4-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol;3-[9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 162100512
3-[3-[3-[9-tert-butyl-2-(hydroxymethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-9-(1,1-difluoroethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 162581034
5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol
CID 11152404
5-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]benzene-1,3-diol
CID 11523256
5-(9-Tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)benzene-1,3-diol
CID 11610075
3-[9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 58956359
5-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzene-1,3-diol
CID 58956386
3-[9-tert-butyl-2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 58956536
3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 58956650

Frequently Asked Questions

What is the IUPAC name of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The IUPAC name of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol (CID 143070150) is 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol.
What is the SMILES notation for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The canonical SMILES for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol is CC(C)(C)c1ccc2c(c1)C1OCCCC1C(c1cc(O)cc(O)c1)N2.Oc1cccc(C2Nc3ccc(N4CCOCC4)cc3C3OCCCC23)c1.
What is the InChIKey of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
The InChIKey is TTXNGUHMLZACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.C22H27NO3/c25-17-4-1-3-15(13-17)21-18-5-2-10-27-22(18)19-14-16(6-7-20(19)23-21)24-8-11-26-12-9-24;1-22(2,3)14-6-7-19-18(11-14)21-17(5-4-8-26-21)20(23-19)13-9-15(24)12-16(25)10-13/h1,3-4,6-7,13-14,18,21-23,25H,2,5,8-12H2;6-7,9-12,17,20-21,23-25H,4-5,8H2,1-3H3.
What are the key properties of 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol?
5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol has a molecular weight of 719.92 g/mol, XLogP of 8.89, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzene-1,3-diol;3-(9-morpholin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol is sourced from PubChem (CID 143070150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).