2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde

C22H26N6O3 — CID 130194125

IUPAC2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C1CN(C=O)CCO1
InChIInChI=1S/C22H26N6O3/c1-14(2)28-11-19(25-26-28)18-8-16(10-24-22(18)23)15-4-5-17(20(9-15)30-3)21-12-27(13-29)6-7-31-21/h4-5,8-11,13-14,21H,6-7,12H2,1-3H3,(H2,23,24)
InChIKeyIHJMBLOATZYTAS-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde

2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 130194125) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID130194125
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCOc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C1CN(C=O)CCO1
InChIInChI=1S/C22H26N6O3/c1-14(2)28-11-19(25-26-28)18-8-16(10-24-22(18)23)15-4-5-17(20(9-15)30-3)21-12-27(13-29)6-7-31-21/h4-5,8-11,13-14,21H,6-7,12H2,1-3H3,(H2,23,24)
InChIKeyIHJMBLOATZYTAS-UHFFFAOYSA-N
XLogP2.71
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde (CID 130194125) is 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde is COc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C1CN(C=O)CCO1.
What is the InChIKey of 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is IHJMBLOATZYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14(2)28-11-19(25-26-28)18-8-16(10-24-22(18)23)15-4-5-17(20(9-15)30-3)21-12-27(13-29)6-7-31-21/h4-5,8-11,13-14,21H,6-7,12H2,1-3H3,(H2,23,24).
What are the key properties of 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 422.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(1-propan-2-yltriazol-4-yl)-3-pyridinyl]-2-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 130194125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).