3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

C32H33FN8O4 — CID 118114606

IUPAC3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](Oc3nccc4cc(C5CC5)cc(F)c34)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H33FN8O4/c33-25-17-22(19-3-4-19)16-21-9-10-35-30(26(21)25)45-24-2-1-11-41(18-24)32-37-29(27(28(34)42)38-39-32)36-23-7-5-20(6-8-23)31(43)40-12-14-44-15-13-40/h5-10,16-17,19,24H,1-4,11-15,18H2,(H2,34,42)(H,36,37,39)/t24-/m1/s1
InChIKeyMHSIPPABRWKFFG-XMMPIXPASA-N
MW612.67 g/mol
LogP3.80
Rot. Bonds8

About 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide

3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 118114606) has the molecular formula C32H33FN8O4 and a molecular weight of 612.67 g/mol. Its IUPAC name is 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID118114606
Molecular FormulaC32H33FN8O4
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](Oc3nccc4cc(C5CC5)cc(F)c34)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C32H33FN8O4/c33-25-17-22(19-3-4-19)16-21-9-10-35-30(26(21)25)45-24-2-1-11-41(18-24)32-37-29(27(28(34)42)38-39-32)36-23-7-5-20(6-8-23)31(43)40-12-14-44-15-13-40/h5-10,16-17,19,24H,1-4,11-15,18H2,(H2,34,42)(H,36,37,39)/t24-/m1/s1
InChIKeyMHSIPPABRWKFFG-XMMPIXPASA-N
XLogP3.80
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide (CID 118114606) is 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](Oc3nccc4cc(C5CC5)cc(F)c34)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is MHSIPPABRWKFFG-XMMPIXPASA-N. The full InChI is InChI=1S/C32H33FN8O4/c33-25-17-22(19-3-4-19)16-21-9-10-35-30(26(21)25)45-24-2-1-11-41(18-24)32-37-29(27(28(34)42)38-39-32)36-23-7-5-20(6-8-23)31(43)40-12-14-44-15-13-40/h5-10,16-17,19,24H,1-4,11-15,18H2,(H2,34,42)(H,36,37,39)/t24-/m1/s1.
What are the key properties of 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 612.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(6-cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118114606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).