7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid

C37H48ClN3O5 — CID 172790614

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid
SMILESCCNC(C)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CN1CCCC(C(=O)O)C1
InChIInChI=1S/C30H35ClN2O3.C7H13NO2/c1-6-19(3)36-28-18-26-23(16-27(28)35-5)17-29(34)33(30(26)22-8-12-24(31)13-9-22)25-14-10-21(11-15-25)20(4)32-7-2;1-8-4-2-3-6(5-8)7(9)10/h8-16,18-20,30,32H,6-7,17H2,1-5H3;6H,2-5H2,1H3,(H,9,10)/t19-,20?,30?;/m1./s1
InChIKeyPNCOZCUIRHVRNI-ZYPVDPNSSA-N
MW650.26 g/mol
LogP7.29
Rot. Bonds10

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid (PubChem CID 172790614) has the molecular formula C37H48ClN3O5 and a molecular weight of 650.26 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid
PubChem CID172790614
Molecular FormulaC37H48ClN3O5
Molecular Weight650.26 g/mol
Exact Mass649.33
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid
SMILESCCNC(C)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CN1CCCC(C(=O)O)C1
InChIInChI=1S/C30H35ClN2O3.C7H13NO2/c1-6-19(3)36-28-18-26-23(16-27(28)35-5)17-29(34)33(30(26)22-8-12-24(31)13-9-22)25-14-10-21(11-15-25)20(4)32-7-2;1-8-4-2-3-6(5-8)7(9)10/h8-16,18-20,30,32H,6-7,17H2,1-5H3;6H,2-5H2,1H3,(H,9,10)/t19-,20?,30?;/m1./s1
InChIKeyPNCOZCUIRHVRNI-ZYPVDPNSSA-N
XLogP7.29
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.26
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid (CID 172790614) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid is CCNC(C)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CN1CCCC(C(=O)O)C1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid?
The InChIKey is PNCOZCUIRHVRNI-ZYPVDPNSSA-N. The full InChI is InChI=1S/C30H35ClN2O3.C7H13NO2/c1-6-19(3)36-28-18-26-23(16-27(28)35-5)17-29(34)33(30(26)22-8-12-24(31)13-9-22)25-14-10-21(11-15-25)20(4)32-7-2;1-8-4-2-3-6(5-8)7(9)10/h8-16,18-20,30,32H,6-7,17H2,1-5H3;6H,2-5H2,1H3,(H,9,10)/t19-,20?,30?;/m1./s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid has a molecular weight of 650.26 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(ethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 172790614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).