(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C32H40N4O3 — CID 163417876

IUPAC(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILES[H]/N=C1\CNCCN1C(C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2C(/C=C\C)=C/C=C)cc1
InChIInChI=1S/C32H40N4O3/c1-7-9-24(10-8-2)32-27-19-29(39-21(3)4)28(38-6)17-25(27)18-31(37)36(32)26-13-11-23(12-14-26)22(5)35-16-15-34-20-30(35)33/h7-14,17,19,21-22,32-34H,1,15-16,18,20H2,2-6H3/b10-8-,24-9+,33-30+/t22?,32-/m0/s1
InChIKeyAFYZLJONFVXMJX-BYMOMITDSA-N
MW528.70 g/mol
LogP5.74
Rot. Bonds9

About (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 163417876) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID163417876
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILES[H]/N=C1\CNCCN1C(C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2C(/C=C\C)=C/C=C)cc1
InChIInChI=1S/C32H40N4O3/c1-7-9-24(10-8-2)32-27-19-29(39-21(3)4)28(38-6)17-25(27)18-31(37)36(32)26-13-11-23(12-14-26)22(5)35-16-15-34-20-30(35)33/h7-14,17,19,21-22,32-34H,1,15-16,18,20H2,2-6H3/b10-8-,24-9+,33-30+/t22?,32-/m0/s1
InChIKeyAFYZLJONFVXMJX-BYMOMITDSA-N
XLogP5.74
TPSA77.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
3-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]piperidine-1-carbaldehyde
CID 90123300
1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 67395463
1-(4-chlorophenyl)-2-[4-(1-hydroxy-1-piperidin-4-ylethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033361
1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 166752962
1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438278
1-(4-chlorophenyl)-2-[4-[(S)-hydroxy(oxan-4-yl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145379
2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 123237852
1-(4-chlorophenyl)-2-[4-[(2S)-2,4-dihydroxybutan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145819
(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
CID 122385739
1-(4-chlorophenyl)-2-[4-[(3S)-1-(cyclopropanecarbonyl)-3-hydroxyazetidin-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 71145927
carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
CID 123344250

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 163417876) is (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is [H]/N=C1\CNCCN1C(C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2C(/C=C\C)=C/C=C)cc1.
What is the InChIKey of (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is AFYZLJONFVXMJX-BYMOMITDSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-7-9-24(10-8-2)32-27-19-29(39-21(3)4)28(38-6)17-25(27)18-31(37)36(32)26-13-11-23(12-14-26)22(5)35-16-15-34-20-30(35)33/h7-14,17,19,21-22,32-34H,1,15-16,18,20H2,2-6H3/b10-8-,24-9+,33-30+/t22?,32-/m0/s1.
What are the key properties of (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 528.70 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[4-[1-(2-iminopiperazin-1-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 163417876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).