(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone

C50H46N9O4+ — CID 123258439

IUPAC(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone
SMILESCC1CCC(Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1
InChIInChI=1S/C50H46N9O4/c1-33-16-20-38(62-47-40-11-4-3-10-35(40)22-25-52-47)31-57(33)49(60)42-13-6-5-12-41(42)46-51-24-9-29-56(46)37-19-18-36-23-26-53-48(44(36)30-37)63-39-21-17-34(2)58(32-39)50(61)43-14-7-8-15-45(43)59-54-27-28-55-59/h3-15,18-19,22-30,33-34,38-39H,16-17,20-21,31-32H2,1-2H3/q+1
InChIKeyIIRCBSNVYQDFRV-UHFFFAOYSA-N
MW836.98 g/mol
LogP7.85
Rot. Bonds9

About (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone

(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone (PubChem CID 123258439) has the molecular formula C50H46N9O4+ and a molecular weight of 836.98 g/mol. Its IUPAC name is (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone
PubChem CID123258439
Molecular FormulaC50H46N9O4+
Molecular Weight836.98 g/mol
Exact Mass836.37
IUPAC Name(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone
SMILESCC1CCC(Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1
InChIInChI=1S/C50H46N9O4/c1-33-16-20-38(62-47-40-11-4-3-10-35(40)22-25-52-47)31-57(33)49(60)42-13-6-5-12-41(42)46-51-24-9-29-56(46)37-19-18-36-23-26-53-48(44(36)30-37)63-39-21-17-34(2)58(32-39)50(61)43-14-7-8-15-45(43)59-54-27-28-55-59/h3-15,18-19,22-30,33-34,38-39H,16-17,20-21,31-32H2,1-2H3/q+1
InChIKeyIIRCBSNVYQDFRV-UHFFFAOYSA-N
XLogP7.85
TPSA132.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.98
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone?
The IUPAC name of (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone (CID 123258439) is (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone.
What is the SMILES notation for (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone?
The canonical SMILES for (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone is CC1CCC(Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1.
What is the InChIKey of (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone?
The InChIKey is IIRCBSNVYQDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N9O4/c1-33-16-20-38(62-47-40-11-4-3-10-35(40)22-25-52-47)31-57(33)49(60)42-13-6-5-12-41(42)46-51-24-9-29-56(46)37-19-18-36-23-26-53-48(44(36)30-37)63-39-21-17-34(2)58(32-39)50(61)43-14-7-8-15-45(43)59-54-27-28-55-59/h3-15,18-19,22-30,33-34,38-39H,16-17,20-21,31-32H2,1-2H3/q+1.
What are the key properties of (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone?
(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone has a molecular weight of 836.98 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-[2-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]phenyl]methanone is sourced from PubChem (CID 123258439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).