(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

C22H25N7O2 — CID 90600898

IUPAC(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CCCN(c3cc(-n4cncn4)ncn3)C1)C2
InChIInChI=1S/C22H25N7O2/c1-31-19-5-4-17-11-28(8-6-16(17)9-19)22(30)18-3-2-7-27(12-18)20-10-21(25-14-24-20)29-15-23-13-26-29/h4-5,9-10,13-15,18H,2-3,6-8,11-12H2,1H3
InChIKeyFEIUVGYUKPPAOC-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.87
Rot. Bonds4

About (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone

(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (PubChem CID 90600898) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
PubChem CID90600898
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C1CCCN(c3cc(-n4cncn4)ncn3)C1)C2
InChIInChI=1S/C22H25N7O2/c1-31-19-5-4-17-11-28(8-6-16(17)9-19)22(30)18-3-2-7-27(12-18)20-10-21(25-14-24-20)29-15-23-13-26-29/h4-5,9-10,13-15,18H,2-3,6-8,11-12H2,1H3
InChIKeyFEIUVGYUKPPAOC-UHFFFAOYSA-N
XLogP1.87
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600764
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600783
2-[3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]acetamide
CID 131891055
[4-(2,3-dichlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600903
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 90600766
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557430
N-(4-methoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168353
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 121168434
N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600739

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The IUPAC name of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone (CID 90600898) is (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone.
What is the SMILES notation for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The canonical SMILES for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is COc1ccc2c(c1)CCN(C(=O)C1CCCN(c3cc(-n4cncn4)ncn3)C1)C2.
What is the InChIKey of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
The InChIKey is FEIUVGYUKPPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-31-19-5-4-17-11-28(8-6-16(17)9-19)22(30)18-3-2-7-27(12-18)20-10-21(25-14-24-20)29-15-23-13-26-29/h4-5,9-10,13-15,18H,2-3,6-8,11-12H2,1H3.
What are the key properties of (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone?
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 419.49 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90600898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).