2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride

C23H32Cl2N4O3 — CID 118917549

IUPAC2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(NCC2CCOCC2)nc1C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C23H30N4O3.2ClH/c24-23(29)18-5-6-22(26-13-15-7-9-30-10-8-15)27-19(18)12-21(28)20-11-16-3-1-2-4-17(16)14-25-20;;/h1-6,15,20-21,25,28H,7-14H2,(H2,24,29)(H,26,27);2*1H/t20-,21+;;/m0../s1
InChIKeyNNGYBKYZQCCJLO-DDZPGPNZSA-N
MW483.44 g/mol
LogP2.48
Rot. Bonds7

About 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride

2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride (PubChem CID 118917549) has the molecular formula C23H32Cl2N4O3 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride
PubChem CID118917549
Molecular FormulaC23H32Cl2N4O3
Molecular Weight483.44 g/mol
Exact Mass482.19
IUPAC Name2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc(NCC2CCOCC2)nc1C[C@@H](O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C23H30N4O3.2ClH/c24-23(29)18-5-6-22(26-13-15-7-9-30-10-8-15)27-19(18)12-21(28)20-11-16-3-1-2-4-17(16)14-25-20;;/h1-6,15,20-21,25,28H,7-14H2,(H2,24,29)(H,26,27);2*1H/t20-,21+;;/m0../s1
InChIKeyNNGYBKYZQCCJLO-DDZPGPNZSA-N
XLogP2.48
TPSA109.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride (CID 118917549) is 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1ccc(NCC2CCOCC2)nc1C[C@@H](O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride?
The InChIKey is NNGYBKYZQCCJLO-DDZPGPNZSA-N. The full InChI is InChI=1S/C23H30N4O3.2ClH/c24-23(29)18-5-6-22(26-13-15-7-9-30-10-8-15)27-19(18)12-21(28)20-11-16-3-1-2-4-17(16)14-25-20;;/h1-6,15,20-21,25,28H,7-14H2,(H2,24,29)(H,26,27);2*1H/t20-,21+;;/m0../s1.
What are the key properties of 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride?
2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride has a molecular weight of 483.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-(oxan-4-ylmethylamino)pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 118917549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).