(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)

C63H83Cl3N18O10 — CID 157119487

IUPAC(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)
SMILESC[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)NC1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)N[C@@H]1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)O.N[C@@H]1CCOC[C@H]1O
InChIInChI=1S/2C21H27ClN6O3.C16H18ClN5O2.C5H11NO2/c2*1-14-11-28(21-25-18(10-23-26-21)15-2-4-16(22)5-3-15)8-7-27(14)12-20(30)24-17-6-9-31-13-19(17)29;1-11-9-22(7-6-21(11)10-15(23)24)16-19-14(8-18-20-16)12-2-4-13(17)5-3-12;6-4-1-2-8-3-5(4)7/h2*2-5,10,14,17,19,29H,6-9,11-13H2,1H3,(H,24,30);2-5,8,11H,6-7,9-10H2,1H3,(H,23,24);4-5,7H,1-3,6H2/t14-,17?,19-;14-,17-,19-;11-;4-,5-/m1111/s1
InChIKeyAHULIASRNVEDAT-XSQAPOKFSA-N
MW1358.83 g/mol
LogP2.82
Rot. Bonds14

About (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)

(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) (PubChem CID 157119487) has the molecular formula C63H83Cl3N18O10 and a molecular weight of 1358.83 g/mol. Its IUPAC name is (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide).

Molecular Properties

Compound Name(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)
PubChem CID157119487
Molecular FormulaC63H83Cl3N18O10
Molecular Weight1358.83 g/mol
Exact Mass1356.56
IUPAC Name(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)
SMILESC[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)NC1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)N[C@@H]1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)O.N[C@@H]1CCOC[C@H]1O
InChIInChI=1S/2C21H27ClN6O3.C16H18ClN5O2.C5H11NO2/c2*1-14-11-28(21-25-18(10-23-26-21)15-2-4-16(22)5-3-15)8-7-27(14)12-20(30)24-17-6-9-31-13-19(17)29;1-11-9-22(7-6-21(11)10-15(23)24)16-19-14(8-18-20-16)12-2-4-13(17)5-3-12;6-4-1-2-8-3-5(4)7/h2*2-5,10,14,17,19,29H,6-9,11-13H2,1H3,(H,24,30);2-5,8,11H,6-7,9-10H2,1H3,(H,23,24);4-5,7H,1-3,6H2/t14-,17?,19-;14-,17-,19-;11-;4-,5-/m1111/s1
InChIKeyAHULIASRNVEDAT-XSQAPOKFSA-N
XLogP2.82
TPSA345.35 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.83
LogP ≤ 52.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)?
The IUPAC name of (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) (CID 157119487) is (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide).
What is the SMILES notation for (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)?
The canonical SMILES for (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) is C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)NC1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)N[C@@H]1CCOC[C@H]1O.C[C@@H]1CN(c2nncc(-c3ccc(Cl)cc3)n2)CCN1CC(=O)O.N[C@@H]1CCOC[C@H]1O.
What is the InChIKey of (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)?
The InChIKey is AHULIASRNVEDAT-XSQAPOKFSA-N. The full InChI is InChI=1S/2C21H27ClN6O3.C16H18ClN5O2.C5H11NO2/c2*1-14-11-28(21-25-18(10-23-26-21)15-2-4-16(22)5-3-15)8-7-27(14)12-20(30)24-17-6-9-31-13-19(17)29;1-11-9-22(7-6-21(11)10-15(23)24)16-19-14(8-18-20-16)12-2-4-13(17)5-3-12;6-4-1-2-8-3-5(4)7/h2*2-5,10,14,17,19,29H,6-9,11-13H2,1H3,(H,24,30);2-5,8,11H,6-7,9-10H2,1H3,(H,23,24);4-5,7H,1-3,6H2/t14-,17?,19-;14-,17-,19-;11-;4-,5-/m1111/s1.
What are the key properties of (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide)?
(3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) has a molecular weight of 1358.83 g/mol, XLogP of 2.82, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-aminooxan-3-ol;2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]acetic acid;bis(2-[(2R)-4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-2-methylpiperazin-1-yl]-N-[(3S,4R)-3-hydroxyoxan-4-yl]acetamide) is sourced from PubChem (CID 157119487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).