N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine

C31H40N2O — CID 175690634

IUPACN-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine
SMILESCCCC[C@@H]1Cc2cc(OC)ccc2C(c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)=N1
InChIInChI=1S/C31H40N2O/c1-3-4-5-27-15-26-16-28(34-2)10-11-29(26)30(33-27)25-8-6-21(7-9-25)20-32-31-17-22-12-23(18-31)14-24(13-22)19-31/h6-11,16,22-24,27,32H,3-5,12-15,17-20H2,1-2H3/t22?,23?,24?,27-,31?/m1/s1
InChIKeyVYMJKXYLCUCMHC-IAAUJKIZSA-N
MW456.67 g/mol
LogP6.71
Rot. Bonds8

About N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine

N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine (PubChem CID 175690634) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine
PubChem CID175690634
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC NameN-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine
SMILESCCCC[C@@H]1Cc2cc(OC)ccc2C(c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)=N1
InChIInChI=1S/C31H40N2O/c1-3-4-5-27-15-26-16-28(34-2)10-11-29(26)30(33-27)25-8-6-21(7-9-25)20-32-31-17-22-12-23(18-31)14-24(13-22)19-31/h6-11,16,22-24,27,32H,3-5,12-15,17-20H2,1-2H3/t22?,23?,24?,27-,31?/m1/s1
InChIKeyVYMJKXYLCUCMHC-IAAUJKIZSA-N
XLogP6.71
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
CID 155125249
N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125145
3-butyl-6-methoxy-1-quinolin-6-yl-3,4-dihydroisoquinoline
CID 155125260
N-[(6-methoxy-3-pyridinyl)methyl]adamantan-1-amine
CID 114936254
N-[(4-trimethylsilylphenyl)methyl]adamantan-1-amine
CID 71609932
N-[[5-(4-ethylphenyl)-1,2-oxazol-3-yl]methyl]adamantan-1-amine
CID 118215728
N-[(4-propan-2-ylphenyl)methyl]adamantan-1-amine
CID 4721713
2-[4-[(1-adamantylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 126460198
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
(3S)-2-benzyl-3-butyl-1-(4-iodophenyl)-6-methoxy-3,4-dihydroisoquinolin-2-ium
CID 171054015
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine (CID 175690634) is N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine is CCCC[C@@H]1Cc2cc(OC)ccc2C(c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)=N1.
What is the InChIKey of N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine?
The InChIKey is VYMJKXYLCUCMHC-IAAUJKIZSA-N. The full InChI is InChI=1S/C31H40N2O/c1-3-4-5-27-15-26-16-28(34-2)10-11-29(26)30(33-27)25-8-6-21(7-9-25)20-32-31-17-22-12-23(18-31)14-24(13-22)19-31/h6-11,16,22-24,27,32H,3-5,12-15,17-20H2,1-2H3/t22?,23?,24?,27-,31?/m1/s1.
What are the key properties of N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine?
N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine has a molecular weight of 456.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3R)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 175690634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).