1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one

C50H50N9O4+ — CID 123967668

IUPAC1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one
SMILESCC=CC(C(=O)N1CC(Oc2nccc3ccccc23)CCC1C)=C(C)c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1
InChIInChI=1S/C50H50N9O4/c1-5-11-41(49(60)57-31-39(20-16-33(57)2)62-47-42-13-7-6-12-36(42)22-25-52-47)35(4)46-51-24-10-29-56(46)38-19-18-37-23-26-53-48(44(37)30-38)63-40-21-17-34(3)58(32-40)50(61)43-14-8-9-15-45(43)59-54-27-28-55-59/h5-15,18-19,22-30,33-34,39-40H,16-17,20-21,31-32H2,1-4H3/q+1
InChIKeyGRYHIAOKCASEAE-UHFFFAOYSA-N
MW841.01 g/mol
LogP7.92
Rot. Bonds10

About 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one

1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one (PubChem CID 123967668) has the molecular formula C50H50N9O4+ and a molecular weight of 841.01 g/mol. Its IUPAC name is 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one.

Molecular Properties

Compound Name1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one
PubChem CID123967668
Molecular FormulaC50H50N9O4+
Molecular Weight841.01 g/mol
Exact Mass840.40
IUPAC Name1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one
SMILESCC=CC(C(=O)N1CC(Oc2nccc3ccccc23)CCC1C)=C(C)c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1
InChIInChI=1S/C50H50N9O4/c1-5-11-41(49(60)57-31-39(20-16-33(57)2)62-47-42-13-7-6-12-36(42)22-25-52-47)35(4)46-51-24-10-29-56(46)38-19-18-37-23-26-53-48(44(37)30-38)63-40-21-17-34(3)58(32-40)50(61)43-14-8-9-15-45(43)59-54-27-28-55-59/h5-15,18-19,22-30,33-34,39-40H,16-17,20-21,31-32H2,1-4H3/q+1
InChIKeyGRYHIAOKCASEAE-UHFFFAOYSA-N
XLogP7.92
TPSA132.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one?
The IUPAC name of 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one (CID 123967668) is 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one.
What is the SMILES notation for 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one?
The canonical SMILES for 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one is CC=CC(C(=O)N1CC(Oc2nccc3ccccc23)CCC1C)=C(C)c1nccc[n+]1-c1ccc2ccnc(OC3CCC(C)N(C(=O)c4ccccc4-n4nccn4)C3)c2c1.
What is the InChIKey of 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one?
The InChIKey is GRYHIAOKCASEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N9O4/c1-5-11-41(49(60)57-31-39(20-16-33(57)2)62-47-42-13-7-6-12-36(42)22-25-52-47)35(4)46-51-24-10-29-56(46)38-19-18-37-23-26-53-48(44(37)30-38)63-40-21-17-34(3)58(32-40)50(61)43-14-8-9-15-45(43)59-54-27-28-55-59/h5-15,18-19,22-30,33-34,39-40H,16-17,20-21,31-32H2,1-4H3/q+1.
What are the key properties of 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one?
1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one has a molecular weight of 841.01 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl)-2-[1-[1-[1-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxyisoquinolin-7-yl]pyrimidin-1-ium-2-yl]ethylidene]pent-3-en-1-one is sourced from PubChem (CID 123967668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).