6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C36H39N5O4 — CID 89483350

IUPAC6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(CN3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H39N5O4/c1-36(2,3)27-9-10-29-25(18-27)12-13-41(34(29)43)32-7-5-6-28(30(32)23-42)26-19-31(35(44)39(4)22-26)38-33-11-8-24(20-37-33)21-40-14-16-45-17-15-40/h5-13,18-20,22,42H,14-17,21,23H2,1-4H3,(H,37,38)
InChIKeyUNXIONOILNIJKY-UHFFFAOYSA-N
MW605.74 g/mol
LogP5.12
Rot. Bonds7

About 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 89483350) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID89483350
Molecular FormulaC36H39N5O4
Molecular Weight605.74 g/mol
Exact Mass605.30
IUPAC Name6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3ccc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(CN3CCOCC3)cn2)c1=O
InChIInChI=1S/C36H39N5O4/c1-36(2,3)27-9-10-29-25(18-27)12-13-41(34(29)43)32-7-5-6-28(30(32)23-42)26-19-31(35(44)39(4)22-26)38-33-11-8-24(20-37-33)21-40-14-16-45-17-15-40/h5-13,18-20,22,42H,14-17,21,23H2,1-4H3,(H,37,38)
InChIKeyUNXIONOILNIJKY-UHFFFAOYSA-N
XLogP5.12
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 89483350) is 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is Cn1cc(-c2cccc(-n3ccc4cc(C(C)(C)C)ccc4c3=O)c2CO)cc(Nc2ccc(CN3CCOCC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is UNXIONOILNIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-36(2,3)27-9-10-29-25(18-27)12-13-41(34(29)43)32-7-5-6-28(30(32)23-42)26-19-31(35(44)39(4)22-26)38-33-11-8-24(20-37-33)21-40-14-16-45-17-15-40/h5-13,18-20,22,42H,14-17,21,23H2,1-4H3,(H,37,38).
What are the key properties of 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 605.74 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 89483350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).