ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate

C24H27N3O4 — CID 97264449

IUPACethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)20-18-11-7-8-12-19(18)22(28)25(2)21(20)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyXIMPZOAHXLCNMN-NHCUHLMSSA-N
MW421.50 g/mol
LogP2.90
Rot. Bonds3

About ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate (PubChem CID 97264449) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
PubChem CID97264449
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)20-18-11-7-8-12-19(18)22(28)25(2)21(20)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m1/s1
InChIKeyXIMPZOAHXLCNMN-NHCUHLMSSA-N
XLogP2.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97266746
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944
ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51720829
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
4-amino-2-methyl-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 13308582
4-[4-(5-acetylcyclohepta-1,4,6-trien-1-yl)piperazine-1-carbonyl]-3-(1,5-dimethylpyrrol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143540111
3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 143540036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate (CID 97264449) is ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is XIMPZOAHXLCNMN-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-31-24(30)27-15-13-26(14-16-27)23(29)20-18-11-7-8-12-19(18)22(28)25(2)21(20)17-9-5-4-6-10-17/h4-12,20-21H,3,13-16H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 97264449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).