(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

C27H37N3O3 — CID 38025462

IUPAC(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O
InChIInChI=1S/C27H37N3O3/c1-28(20-22-8-4-2-5-9-22)27(32)26-25(31)13-12-24(33-26)14-15-29-16-18-30(19-17-29)21-23-10-6-3-7-11-23/h2-11,24-26,31H,12-21H2,1H3/t24-,25-,26-/m0/s1
InChIKeyUGUXZMOUYOXRIW-GSDHBNRESA-N
MW451.61 g/mol
LogP2.76
Rot. Bonds8

About (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide

(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (PubChem CID 38025462) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
PubChem CID38025462
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O
InChIInChI=1S/C27H37N3O3/c1-28(20-22-8-4-2-5-9-22)27(32)26-25(31)13-12-24(33-26)14-15-29-16-18-30(19-17-29)21-23-10-6-3-7-11-23/h2-11,24-26,31H,12-21H2,1H3/t24-,25-,26-/m0/s1
InChIKeyUGUXZMOUYOXRIW-GSDHBNRESA-N
XLogP2.76
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The IUPAC name of (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide (CID 38025462) is (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The canonical SMILES for (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O.
What is the InChIKey of (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
The InChIKey is UGUXZMOUYOXRIW-GSDHBNRESA-N. The full InChI is InChI=1S/C27H37N3O3/c1-28(20-22-8-4-2-5-9-22)27(32)26-25(31)13-12-24(33-26)14-15-29-16-18-30(19-17-29)21-23-10-6-3-7-11-23/h2-11,24-26,31H,12-21H2,1H3/t24-,25-,26-/m0/s1.
What are the key properties of (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide?
(2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-N-benzyl-6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-hydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 38025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).