8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C29H33ClN2O3 — CID 90246131

IUPAC8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(OC(C)C)c(Cl)c2c1CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C2=O
InChIInChI=1S/C29H33ClN2O3/c1-6-22-15-25(35-18(2)3)27(30)26-23(22)12-13-32(29(26)33)16-24-19(4)14-20(5)31-28(24)34-17-21-10-8-7-9-11-21/h7-11,14-15,18H,6,12-13,16-17H2,1-5H3
InChIKeyOUWRSNYEJMMHCL-UHFFFAOYSA-N
MW493.05 g/mol
LogP6.48
Rot. Bonds8

About 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90246131) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90246131
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(OC(C)C)c(Cl)c2c1CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C2=O
InChIInChI=1S/C29H33ClN2O3/c1-6-22-15-25(35-18(2)3)27(30)26-23(22)12-13-32(29(26)33)16-24-19(4)14-20(5)31-28(24)34-17-21-10-8-7-9-11-21/h7-11,14-15,18H,6,12-13,16-17H2,1-5H3
InChIKeyOUWRSNYEJMMHCL-UHFFFAOYSA-N
XLogP6.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90246131) is 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is CCc1cc(OC(C)C)c(Cl)c2c1CCN(Cc1c(C)cc(C)nc1OCc1ccccc1)C2=O.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is OUWRSNYEJMMHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-6-22-15-25(35-18(2)3)27(30)26-23(22)12-13-32(29(26)33)16-24-19(4)14-20(5)31-28(24)34-17-21-10-8-7-9-11-21/h7-11,14-15,18H,6,12-13,16-17H2,1-5H3.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 493.05 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90246131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).