N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide

C27H23Cl3N2O4 — CID 89030039

IUPACN-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NOCc1ccc(Cl)cc1)C1c2ccccc2C(=O)N(C2CCOC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl3N2O4/c28-17-7-5-16(6-8-17)14-36-31-26(33)24-20-3-1-2-4-21(20)27(34)32(19-11-12-35-15-19)25(24)22-10-9-18(29)13-23(22)30/h1-10,13,19,24-25H,11-12,14-15H2,(H,31,33)
InChIKeyKCKJFIAPCPKDLV-UHFFFAOYSA-N
MW545.85 g/mol
LogP5.96
Rot. Bonds6

About N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide

N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89030039) has the molecular formula C27H23Cl3N2O4 and a molecular weight of 545.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89030039
Molecular FormulaC27H23Cl3N2O4
Molecular Weight545.85 g/mol
Exact Mass544.07
IUPAC NameN-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(NOCc1ccc(Cl)cc1)C1c2ccccc2C(=O)N(C2CCOC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl3N2O4/c28-17-7-5-16(6-8-17)14-36-31-26(33)24-20-3-1-2-4-21(20)27(34)32(19-11-12-35-15-19)25(24)22-10-9-18(29)13-23(22)30/h1-10,13,19,24-25H,11-12,14-15H2,(H,31,33)
InChIKeyKCKJFIAPCPKDLV-UHFFFAOYSA-N
XLogP5.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390334
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244
3-(2,4-dichlorophenyl)-2-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59478647
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[(4-methylsulfonylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59479148
2-[4-[[[(3S,4S)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 59479095
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 89098250
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478279
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390280
2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate
CID 162108602
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59479026
(3R,4R)-3-(2,4-dichlorophenyl)-N-[[3-(1,3-dihydroxypropan-2-yl)phenyl]methoxy]-1-oxo-2-[(2S)-2-(sulfanylamino)cyclohexyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 118587944

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide (CID 89030039) is N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide is O=C(NOCc1ccc(Cl)cc1)C1c2ccccc2C(=O)N(C2CCOC2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KCKJFIAPCPKDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N2O4/c28-17-7-5-16(6-8-17)14-36-31-26(33)24-20-3-1-2-4-21(20)27(34)32(19-11-12-35-15-19)25(24)22-10-9-18(29)13-23(22)30/h1-10,13,19,24-25H,11-12,14-15H2,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide?
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 545.85 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89030039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).