(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride

C58H83ClN8O3 — CID 159141949

IUPAC(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.Cl
InChIInChI=1S/C29H40N4O2.C29H42N4O.ClH/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26;1-28(2)13-14-29(3,4)23-18-20(8-9-22(23)28)24-6-5-7-27(32-24)33-16-11-21(12-17-33)31-19-25-26(34)10-15-30-25;/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35);5-9,18,21,25-26,30-31,34H,10-17,19H2,1-4H3;1H/t24-,26-;25-,26+;/m01./s1
InChIKeyBERDXSVPVLCFPR-MIEAPXOOSA-N
MW975.81 g/mol
LogP8.71
Rot. Bonds9

About (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride

(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 159141949) has the molecular formula C58H83ClN8O3 and a molecular weight of 975.81 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID159141949
Molecular FormulaC58H83ClN8O3
Molecular Weight975.81 g/mol
Exact Mass974.63
IUPAC Name(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.Cl
InChIInChI=1S/C29H40N4O2.C29H42N4O.ClH/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26;1-28(2)13-14-29(3,4)23-18-20(8-9-22(23)28)24-6-5-7-27(32-24)33-16-11-21(12-17-33)31-19-25-26(34)10-15-30-25;/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35);5-9,18,21,25-26,30-31,34H,10-17,19H2,1-4H3;1H/t24-,26-;25-,26+;/m01./s1
InChIKeyBERDXSVPVLCFPR-MIEAPXOOSA-N
XLogP8.71
TPSA137.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.81
LogP ≤ 58.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride (CID 159141949) is (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.Cl.
What is the InChIKey of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is BERDXSVPVLCFPR-MIEAPXOOSA-N. The full InChI is InChI=1S/C29H40N4O2.C29H42N4O.ClH/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26;1-28(2)13-14-29(3,4)23-18-20(8-9-22(23)28)24-6-5-7-27(32-24)33-16-11-21(12-17-33)31-19-25-26(34)10-15-30-25;/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35);5-9,18,21,25-26,30-31,34H,10-17,19H2,1-4H3;1H/t24-,26-;25-,26+;/m01./s1.
What are the key properties of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride?
(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 975.81 g/mol, XLogP of 8.71, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide;(2R,3S)-2-[[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 159141949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).