5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one

C26H31Cl2N3O5 — CID 118616826

IUPAC5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(OC3CCN(C(=O)[C@@H](C)O)CC3)c(Cl)c2C1=O
InChIInChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1
InChIKeyKBXFBLWYHFRQAH-OAHLLOKOSA-N
MW536.46 g/mol
LogP3.50
Rot. Bonds6

About 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 118616826) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID118616826
Molecular FormulaC26H31Cl2N3O5
Molecular Weight536.46 g/mol
Exact Mass535.16
IUPAC Name5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(OC3CCN(C(=O)[C@@H](C)O)CC3)c(Cl)c2C1=O
InChIInChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1
InChIKeyKBXFBLWYHFRQAH-OAHLLOKOSA-N
XLogP3.50
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 118616826) is 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one is CCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(OC3CCN(C(=O)[C@@H](C)O)CC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is KBXFBLWYHFRQAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1.
What are the key properties of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118616826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).