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

C27H38N2O3 — CID 58956536

IUPAC3-[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
SMILESCCN(CCO)CC1CCC2C(c3cccc(O)c3)Nc3ccc(C(C)(C)C)cc3C2O1
InChIInChI=1S/C27H38N2O3/c1-5-29(13-14-30)17-21-10-11-22-25(18-7-6-8-20(31)15-18)28-24-12-9-19(27(2,3)4)16-23(24)26(22)32-21/h6-9,12,15-16,21-22,25-26,28,30-31H,5,10-11,13-14,17H2,1-4H3
InChIKeyDYFJPTAZMSOJER-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.01
Rot. Bonds6

About 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

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 (PubChem CID 58956536) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID58956536
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-[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
SMILESCCN(CCO)CC1CCC2C(c3cccc(O)c3)Nc3ccc(C(C)(C)C)cc3C2O1
InChIInChI=1S/C27H38N2O3/c1-5-29(13-14-30)17-21-10-11-22-25(18-7-6-8-20(31)15-18)28-24-12-9-19(27(2,3)4)16-23(24)26(22)32-21/h6-9,12,15-16,21-22,25-26,28,30-31H,5,10-11,13-14,17H2,1-4H3
InChIKeyDYFJPTAZMSOJER-UHFFFAOYSA-N
XLogP5.01
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCO)CC1CCC2C(c3cccc(O)c3)Nc3ccc(C(C)(C)C)cc3C2O1.
What is the InChIKey of 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?
The InChIKey is DYFJPTAZMSOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-5-29(13-14-30)17-21-10-11-22-25(18-7-6-8-20(31)15-18)28-24-12-9-19(27(2,3)4)16-23(24)26(22)32-21/h6-9,12,15-16,21-22,25-26,28,30-31H,5,10-11,13-14,17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 438.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58956536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).