1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C30H36N6O5 — CID 170426388

IUPAC1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C30H36N6O5/c1-19(2)40-27-13-24-23(12-25(27)29(32)38)26(21-14-34-36(17-21)16-20-6-10-39-11-7-20)15-33-30(24)41-22-4-3-9-35(18-22)28(37)5-8-31/h12-15,17,19-20,22H,3-7,9-11,16,18H2,1-2H3,(H2,32,38)
InChIKeySDVJDLYEEXMGJX-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.69
Rot. Bonds9

About 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426388) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170426388
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C30H36N6O5/c1-19(2)40-27-13-24-23(12-25(27)29(32)38)26(21-14-34-36(17-21)16-20-6-10-39-11-7-20)15-33-30(24)41-22-4-3-9-35(18-22)28(37)5-8-31/h12-15,17,19-20,22H,3-7,9-11,16,18H2,1-2H3,(H2,32,38)
InChIKeySDVJDLYEEXMGJX-UHFFFAOYSA-N
XLogP3.69
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426388) is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O.
What is the InChIKey of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is SDVJDLYEEXMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-19(2)40-27-13-24-23(12-25(27)29(32)38)26(21-14-34-36(17-21)16-20-6-10-39-11-7-20)15-33-30(24)41-22-4-3-9-35(18-22)28(37)5-8-31/h12-15,17,19-20,22H,3-7,9-11,16,18H2,1-2H3,(H2,32,38).
What are the key properties of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).