4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide

C30H33ClN2O4 — CID 67390311

IUPAC4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN2O4/c1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2/h8-16,18-19,29H,6-7,17H2,1-5H3/t19?,29-/m1/s1
InChIKeyKMDWMNNOGQIKKJ-CFLNXXHPSA-N
MW521.06 g/mol
LogP6.30
Rot. Bonds8

About 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide

4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide (PubChem CID 67390311) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
PubChem CID67390311
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC Name4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide
SMILESCCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C30H33ClN2O4/c1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2/h8-16,18-19,29H,6-7,17H2,1-5H3/t19?,29-/m1/s1
InChIKeyKMDWMNNOGQIKKJ-CFLNXXHPSA-N
XLogP6.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide (CID 67390311) is 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide?
The InChIKey is KMDWMNNOGQIKKJ-CFLNXXHPSA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2/h8-16,18-19,29H,6-7,17H2,1-5H3/t19?,29-/m1/s1.
What are the key properties of 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide?
4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide has a molecular weight of 521.06 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 67390311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).