(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol

C20H35N5O3 — CID 52501820

IUPAC(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COC[C@@H]1CCCO1)CN1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H35N5O3/c26-17(15-27-16-18-5-4-12-28-18)13-23-8-10-24(11-9-23)14-20-22-21-19-6-2-1-3-7-25(19)20/h17-18,26H,1-16H2/t17-,18-/m0/s1
InChIKeyQZXAQHCFYSXRBS-ROUUACIJSA-N
MW393.53 g/mol
LogP0.68
Rot. Bonds8

About (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol

(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol (PubChem CID 52501820) has the molecular formula C20H35N5O3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
PubChem CID52501820
Molecular FormulaC20H35N5O3
Molecular Weight393.53 g/mol
Exact Mass393.27
IUPAC Name(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COC[C@@H]1CCCO1)CN1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C20H35N5O3/c26-17(15-27-16-18-5-4-12-28-18)13-23-8-10-24(11-9-23)14-20-22-21-19-6-2-1-3-7-25(19)20/h17-18,26H,1-16H2/t17-,18-/m0/s1
InChIKeyQZXAQHCFYSXRBS-ROUUACIJSA-N
XLogP0.68
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol (CID 52501820) is (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol is O[C@H](COC[C@@H]1CCCO1)CN1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is QZXAQHCFYSXRBS-ROUUACIJSA-N. The full InChI is InChI=1S/C20H35N5O3/c26-17(15-27-16-18-5-4-12-28-18)13-23-8-10-24(11-9-23)14-20-22-21-19-6-2-1-3-7-25(19)20/h17-18,26H,1-16H2/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 393.53 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 52501820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).