5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide

C24H31N3O2 — CID 155125142

IUPAC5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1
InChIInChI=1S/C24H31N3O2/c1-3-4-6-19-13-17-14-20(29-2)10-11-21(17)23(26-19)16-9-12-22(25-15-16)24(28)27-18-7-5-8-18/h9-12,14-15,18-19,23,26H,3-8,13H2,1-2H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyIYGUKSYQLJKRET-CVDCTZTESA-N
MW393.53 g/mol
LogP4.17
Rot. Bonds7

About 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide

5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide (PubChem CID 155125142) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
PubChem CID155125142
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1
InChIInChI=1S/C24H31N3O2/c1-3-4-6-19-13-17-14-20(29-2)10-11-21(17)23(26-19)16-9-12-22(25-15-16)24(28)27-18-7-5-8-18/h9-12,14-15,18-19,23,26H,3-8,13H2,1-2H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyIYGUKSYQLJKRET-CVDCTZTESA-N
XLogP4.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide?
The IUPAC name of 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide (CID 155125142) is 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CCC3)nc2)N1.
What is the InChIKey of 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide?
The InChIKey is IYGUKSYQLJKRET-CVDCTZTESA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-4-6-19-13-17-14-20(29-2)10-11-21(17)23(26-19)16-9-12-22(25-15-16)24(28)27-18-7-5-8-18/h9-12,14-15,18-19,23,26H,3-8,13H2,1-2H3,(H,27,28)/t19-,23-/m0/s1.
What are the key properties of 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide?
5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide is sourced from PubChem (CID 155125142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).