4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

C34H42BrN3O2 — CID 58956392

IUPAC4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C34H42BrN3O2/c1-34(2,3)25-13-18-30-29(21-25)32-28(31(36-30)23-9-7-6-8-10-23)17-16-27(40-32)22-38(20-19-37(4)5)33(39)24-11-14-26(35)15-12-24/h6-15,18,21,27-28,31-32,36H,16-17,19-20,22H2,1-5H3
InChIKeyRNIKDZQQZMYJLZ-UHFFFAOYSA-N
MW604.63 g/mol
LogP7.45
Rot. Bonds7

About 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 58956392) has the molecular formula C34H42BrN3O2 and a molecular weight of 604.63 g/mol. Its IUPAC name is 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID58956392
Molecular FormulaC34H42BrN3O2
Molecular Weight604.63 g/mol
Exact Mass603.25
IUPAC Name4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C34H42BrN3O2/c1-34(2,3)25-13-18-30-29(21-25)32-28(31(36-30)23-9-7-6-8-10-23)17-16-27(40-32)22-38(20-19-37(4)5)33(39)24-11-14-26(35)15-12-24/h6-15,18,21,27-28,31-32,36H,16-17,19-20,22H2,1-5H3
InChIKeyRNIKDZQQZMYJLZ-UHFFFAOYSA-N
XLogP7.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 58956392) is 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is RNIKDZQQZMYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrN3O2/c1-34(2,3)25-13-18-30-29(21-25)32-28(31(36-30)23-9-7-6-8-10-23)17-16-27(40-32)22-38(20-19-37(4)5)33(39)24-11-14-26(35)15-12-24/h6-15,18,21,27-28,31-32,36H,16-17,19-20,22H2,1-5H3.
What are the key properties of 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 604.63 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 58956392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).