(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone

C23H31N5O3 — CID 56804436

IUPAC(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCOCC2C)nnn1-c1cccc2c1CCN(C1CCOCC1)C2
InChIInChI=1S/C23H31N5O3/c1-16-15-31-13-10-27(16)23(29)22-17(2)28(25-24-22)21-5-3-4-18-14-26(9-6-20(18)21)19-7-11-30-12-8-19/h3-5,16,19H,6-15H2,1-2H3
InChIKeyJWTOCEVOPNUUCZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.97
Rot. Bonds3

About (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone

(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone (PubChem CID 56804436) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone
PubChem CID56804436
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCOCC2C)nnn1-c1cccc2c1CCN(C1CCOCC1)C2
InChIInChI=1S/C23H31N5O3/c1-16-15-31-13-10-27(16)23(29)22-17(2)28(25-24-22)21-5-3-4-18-14-26(9-6-20(18)21)19-7-11-30-12-8-19/h3-5,16,19H,6-15H2,1-2H3
InChIKeyJWTOCEVOPNUUCZ-UHFFFAOYSA-N
XLogP1.97
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone?
The IUPAC name of (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone (CID 56804436) is (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone.
What is the SMILES notation for (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone?
The canonical SMILES for (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone is Cc1c(C(=O)N2CCOCC2C)nnn1-c1cccc2c1CCN(C1CCOCC1)C2.
What is the InChIKey of (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone?
The InChIKey is JWTOCEVOPNUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-16-15-31-13-10-27(16)23(29)22-17(2)28(25-24-22)21-5-3-4-18-14-26(9-6-20(18)21)19-7-11-30-12-8-19/h3-5,16,19H,6-15H2,1-2H3.
What are the key properties of (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone?
(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone is sourced from PubChem (CID 56804436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).