1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one

C15H22N2O3 — CID 166843107

IUPAC1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one
SMILESCNCCC(=O)[C@@H]1Cc2cc(O)c(O)cc2C(C)(C)N1
InChIInChI=1S/C15H22N2O3/c1-15(2)10-8-14(20)13(19)7-9(10)6-11(17-15)12(18)4-5-16-3/h7-8,11,16-17,19-20H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyOTXUCBANZMODIC-NSHDSACASA-N
MW278.35 g/mol
LogP1.03
Rot. Bonds4

About 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one

1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one (PubChem CID 166843107) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one
PubChem CID166843107
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one
SMILESCNCCC(=O)[C@@H]1Cc2cc(O)c(O)cc2C(C)(C)N1
InChIInChI=1S/C15H22N2O3/c1-15(2)10-8-14(20)13(19)7-9(10)6-11(17-15)12(18)4-5-16-3/h7-8,11,16-17,19-20H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyOTXUCBANZMODIC-NSHDSACASA-N
XLogP1.03
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one?
The IUPAC name of 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one (CID 166843107) is 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one.
What is the SMILES notation for 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one?
The canonical SMILES for 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one is CNCCC(=O)[C@@H]1Cc2cc(O)c(O)cc2C(C)(C)N1.
What is the InChIKey of 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one?
The InChIKey is OTXUCBANZMODIC-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2)10-8-14(20)13(19)7-9(10)6-11(17-15)12(18)4-5-16-3/h7-8,11,16-17,19-20H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one?
1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-3-yl]-3-(methylamino)propan-1-one is sourced from PubChem (CID 166843107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).