7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one

C33H40ClN3O3 — CID 67390141

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O3/c1-5-21(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-10-26(34)11-7-24)28-12-8-23(9-13-28)22(3)36-27-14-16-35-17-15-27/h6-13,18,20-22,27,33,35-36H,5,14-17,19H2,1-4H3/t21-,22?,33?/m1/s1
InChIKeyKHAYFXPJPHDPRJ-KGUSEGQSSA-N
MW562.15 g/mol
LogP6.61
Rot. Bonds9

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390141) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID67390141
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCNCC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN3O3/c1-5-21(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-10-26(34)11-7-24)28-12-8-23(9-13-28)22(3)36-27-14-16-35-17-15-27/h6-13,18,20-22,27,33,35-36H,5,14-17,19H2,1-4H3/t21-,22?,33?/m1/s1
InChIKeyKHAYFXPJPHDPRJ-KGUSEGQSSA-N
XLogP6.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one (CID 67390141) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCNCC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is KHAYFXPJPHDPRJ-KGUSEGQSSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-5-21(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-10-26(34)11-7-24)28-12-8-23(9-13-28)22(3)36-27-14-16-35-17-15-27/h6-13,18,20-22,27,33,35-36H,5,14-17,19H2,1-4H3/t21-,22?,33?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 562.15 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(piperidin-4-ylamino)ethyl]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).