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

C29H34N6O5 — CID 170426315

IUPAC1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C29H34N6O5/c1-18(2)39-26-13-23-22(12-24(26)28(31)37)25(19-14-33-35(16-19)20-6-10-38-11-7-20)15-32-29(23)40-21-4-3-9-34(17-21)27(36)5-8-30/h12-16,18,20-21H,3-7,9-11,17H2,1-2H3,(H2,31,37)/t21-/m1/s1
InChIKeyRSIQIOZVDWXZBX-OAQYLSRUSA-N
MW546.63 g/mol
LogP3.62
Rot. Bonds8

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

1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426315) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID170426315
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCOCC4)c3)c2cc1C(N)=O
InChIInChI=1S/C29H34N6O5/c1-18(2)39-26-13-23-22(12-24(26)28(31)37)25(19-14-33-35(16-19)20-6-10-38-11-7-20)15-32-29(23)40-21-4-3-9-34(17-21)27(36)5-8-30/h12-16,18,20-21H,3-7,9-11,17H2,1-2H3,(H2,31,37)/t21-/m1/s1
InChIKeyRSIQIOZVDWXZBX-OAQYLSRUSA-N
XLogP3.62
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426315) is 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(O[C@@H]3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(C4CCOCC4)c3)c2cc1C(N)=O.
What is the InChIKey of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is RSIQIOZVDWXZBX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-18(2)39-26-13-23-22(12-24(26)28(31)37)25(19-14-33-35(16-19)20-6-10-38-11-7-20)15-32-29(23)40-21-4-3-9-34(17-21)27(36)5-8-30/h12-16,18,20-21H,3-7,9-11,17H2,1-2H3,(H2,31,37)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-yl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).