(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine

C20H26N4O3 — CID 95125634

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCO[C@@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H26N4O3/c1-13(2)23-7-8-25-16(11-23)10-19-21-20(14-3-4-14)22-24(19)15-5-6-17-18(9-15)27-12-26-17/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyZYIVSEASYCYAPO-INIZCTEOSA-N
MW370.45 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine (PubChem CID 95125634) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
PubChem CID95125634
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCO[C@@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H26N4O3/c1-13(2)23-7-8-25-16(11-23)10-19-21-20(14-3-4-14)22-24(19)15-5-6-17-18(9-15)27-12-26-17/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyZYIVSEASYCYAPO-INIZCTEOSA-N
XLogP2.53
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine?
The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine (CID 95125634) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine is CC(C)N1CCO[C@@H](Cc2nc(C3CC3)nn2-c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine?
The InChIKey is ZYIVSEASYCYAPO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13(2)23-7-8-25-16(11-23)10-19-21-20(14-3-4-14)22-24(19)15-5-6-17-18(9-15)27-12-26-17/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine has a molecular weight of 370.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 95125634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).