1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C28H33N5O5 — CID 170427232

IUPAC1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(C#CC3(O)CCNCC3)c2cc1C(N)=O
InChIInChI=1S/C28H33N5O5/c1-18(2)37-24-15-22-21(14-23(24)26(30)35)19(5-7-28(36)8-11-31-12-9-28)16-32-27(22)38-20-4-3-13-33(17-20)25(34)6-10-29/h14-16,18,20,31,36H,3-4,6,8-9,11-13,17H2,1-2H3,(H2,30,35)
InChIKeyOMIXIXXMTGBCKX-UHFFFAOYSA-N
MW519.60 g/mol
LogP1.87
Rot. Bonds6

About 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170427232) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170427232
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(C#CC3(O)CCNCC3)c2cc1C(N)=O
InChIInChI=1S/C28H33N5O5/c1-18(2)37-24-15-22-21(14-23(24)26(30)35)19(5-7-28(36)8-11-31-12-9-28)16-32-27(22)38-20-4-3-13-33(17-20)25(34)6-10-29/h14-16,18,20,31,36H,3-4,6,8-9,11-13,17H2,1-2H3,(H2,30,35)
InChIKeyOMIXIXXMTGBCKX-UHFFFAOYSA-N
XLogP1.87
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170427232) is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(C#CC3(O)CCNCC3)c2cc1C(N)=O.
What is the InChIKey of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is OMIXIXXMTGBCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-18(2)37-24-15-22-21(14-23(24)26(30)35)19(5-7-28(36)8-11-31-12-9-28)16-32-27(22)38-20-4-3-13-33(17-20)25(34)6-10-29/h14-16,18,20,31,36H,3-4,6,8-9,11-13,17H2,1-2H3,(H2,30,35).
What are the key properties of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[2-(4-hydroxypiperidin-4-yl)ethynyl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170427232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).