2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one

C27H35N3O4 — CID 25196854

IUPAC2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(-c2cnc(N3CCC(C(C)(C)O)CC3)c(C)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C27H35N3O4/c1-7-29-16-22(20-13-23(33-5)24(34-6)14-21(20)26(29)31)18-12-17(2)25(28-15-18)30-10-8-19(9-11-30)27(3,4)32/h12-16,19,32H,7-11H2,1-6H3
InChIKeyUOGNKSMEJUKYIC-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.40
Rot. Bonds6

About 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one

2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one (PubChem CID 25196854) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one
PubChem CID25196854
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(-c2cnc(N3CCC(C(C)(C)O)CC3)c(C)c2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C27H35N3O4/c1-7-29-16-22(20-13-23(33-5)24(34-6)14-21(20)26(29)31)18-12-17(2)25(28-15-18)30-10-8-19(9-11-30)27(3,4)32/h12-16,19,32H,7-11H2,1-6H3
InChIKeyUOGNKSMEJUKYIC-UHFFFAOYSA-N
XLogP4.40
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one (CID 25196854) is 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one is CCn1cc(-c2cnc(N3CCC(C(C)(C)O)CC3)c(C)c2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is UOGNKSMEJUKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-7-29-16-22(20-13-23(33-5)24(34-6)14-21(20)26(29)31)18-12-17(2)25(28-15-18)30-10-8-19(9-11-30)27(3,4)32/h12-16,19,32H,7-11H2,1-6H3.
What are the key properties of 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one?
2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 465.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 25196854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).