N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide

C25H30N2O2 — CID 155125145

IUPACN-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(NC(=O)C3CCC3)cc2)=N1
InChIInChI=1S/C25H30N2O2/c1-3-4-8-21-15-19-16-22(29-2)13-14-23(19)24(26-21)17-9-11-20(12-10-17)27-25(28)18-6-5-7-18/h9-14,16,18,21H,3-8,15H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyVGTCOQZZRBEISH-NRFANRHFSA-N
MW390.53 g/mol
LogP5.39
Rot. Bonds7

About N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide

N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide (PubChem CID 155125145) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide
PubChem CID155125145
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC NameN-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(NC(=O)C3CCC3)cc2)=N1
InChIInChI=1S/C25H30N2O2/c1-3-4-8-21-15-19-16-22(29-2)13-14-23(19)24(26-21)17-9-11-20(12-10-17)27-25(28)18-6-5-7-18/h9-14,16,18,21H,3-8,15H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyVGTCOQZZRBEISH-NRFANRHFSA-N
XLogP5.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
CID 155125249
4-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 19206890
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125213
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide;propane
CID 144736513
[4-(cyclohexanecarbonylamino)phenyl] ethanesulfonate
CID 127045881
4-N-(4-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144385
N-[4-[1-ethyl-5-methoxy-3-(methylamino)indol-2-yl]phenyl]cyclobutanecarboxamide
CID 143184985
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829
1-(cyclobutanecarbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 113007524
4-butyl-N-(2,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 19206893
N-(2-amino-4-methoxyphenyl)cyclobutanecarboxamide
CID 16774141

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide (CID 155125145) is N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide is CCCC[C@H]1Cc2cc(OC)ccc2C(c2ccc(NC(=O)C3CCC3)cc2)=N1.
What is the InChIKey of N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is VGTCOQZZRBEISH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-4-8-21-15-19-16-22(29-2)13-14-23(19)24(26-21)17-9-11-20(12-10-17)27-25(28)18-6-5-7-18/h9-14,16,18,21H,3-8,15H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 390.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 155125145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).