(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

C20H23ClN2O2 — CID 176723212

IUPAC(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1Cc2ccc(O)cc2CN1[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H22N2O2.ClH/c21-20(24)19-11-14-8-9-16(23)10-15(14)12-22(19)18-7-3-5-13-4-1-2-6-17(13)18;/h1-2,4,6,8-10,18-19,23H,3,5,7,11-12H2,(H2,21,24);1H/t18-,19+;/m1./s1
InChIKeyFZXJCJSEFAJBJE-VOMIJIAVSA-N
MW358.87 g/mol
LogP3.10
Rot. Bonds2

About (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride

(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 176723212) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID176723212
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1Cc2ccc(O)cc2CN1[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H22N2O2.ClH/c21-20(24)19-11-14-8-9-16(23)10-15(14)12-22(19)18-7-3-5-13-4-1-2-6-17(13)18;/h1-2,4,6,8-10,18-19,23H,3,5,7,11-12H2,(H2,21,24);1H/t18-,19+;/m1./s1
InChIKeyFZXJCJSEFAJBJE-VOMIJIAVSA-N
XLogP3.10
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride (CID 176723212) is (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is Cl.NC(=O)[C@@H]1Cc2ccc(O)cc2CN1[C@@H]1CCCc2ccccc21.
What is the InChIKey of (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is FZXJCJSEFAJBJE-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H22N2O2.ClH/c21-20(24)19-11-14-8-9-16(23)10-15(14)12-22(19)18-7-3-5-13-4-1-2-6-17(13)18;/h1-2,4,6,8-10,18-19,23H,3,5,7,11-12H2,(H2,21,24);1H/t18-,19+;/m1./s1.
What are the key properties of (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride?
(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 176723212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).