(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol

C18H22BrN3O — CID 90250355

IUPAC(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESO[C@@H](CCNc1cc(Br)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C18H22BrN3O/c19-16-5-8-20-18(11-16)21-9-6-17(23)13-22-10-7-14-3-1-2-4-15(14)12-22/h1-5,8,11,17,23H,6-7,9-10,12-13H2,(H,20,21)/t17-/m0/s1
InChIKeyPLIGYUHIDWGXAP-KRWDZBQOSA-N
MW376.30 g/mol
LogP3.07
Rot. Bonds6

About (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol

(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (PubChem CID 90250355) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
PubChem CID90250355
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
SMILESO[C@@H](CCNc1cc(Br)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C18H22BrN3O/c19-16-5-8-20-18(11-16)21-9-6-17(23)13-22-10-7-14-3-1-2-4-15(14)12-22/h1-5,8,11,17,23H,6-7,9-10,12-13H2,(H,20,21)/t17-/m0/s1
InChIKeyPLIGYUHIDWGXAP-KRWDZBQOSA-N
XLogP3.07
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The IUPAC name of (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol (CID 90250355) is (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol.
What is the SMILES notation for (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The canonical SMILES for (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is O[C@@H](CCNc1cc(Br)ccn1)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
The InChIKey is PLIGYUHIDWGXAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BrN3O/c19-16-5-8-20-18(11-16)21-9-6-17(23)13-22-10-7-14-3-1-2-4-15(14)12-22/h1-5,8,11,17,23H,6-7,9-10,12-13H2,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol?
(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol has a molecular weight of 376.30 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol is sourced from PubChem (CID 90250355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).