(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one

C24H29N3O3 — CID 95096256

IUPAC(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
SMILESCCCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-12-27-22(28)17-18-6-4-5-7-21(18)23(27)24(29)26-15-13-25(14-16-26)19-8-10-20(30-2)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1
InChIKeyPMFSLTLEYPBNIN-QHCPKHFHSA-N
MW407.51 g/mol
LogP2.88
Rot. Bonds5

About (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one

(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one (PubChem CID 95096256) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
PubChem CID95096256
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one
SMILESCCCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H29N3O3/c1-3-12-27-22(28)17-18-6-4-5-7-21(18)23(27)24(29)26-15-13-25(14-16-26)19-8-10-20(30-2)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1
InChIKeyPMFSLTLEYPBNIN-QHCPKHFHSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(4-phenylpiperazine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147532
1-(piperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one
CID 53147591
(1R)-1-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-1,4-dihydroisoquinolin-3-one
CID 95096438
2-(2-methoxyethyl)-1-(pyrrolidine-1-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147763
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
[2-(2-chlorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51291775
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147599
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 18089247

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one (CID 95096256) is (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one is CCCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is PMFSLTLEYPBNIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-12-27-22(28)17-18-6-4-5-7-21(18)23(27)24(29)26-15-13-25(14-16-26)19-8-10-20(30-2)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one?
(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 407.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 95096256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).