(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H31F2N3O4Si — CID 140774249

IUPAC(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(N)=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H31F2N3O4Si/c1-34-17-8-9-18-15(12-17)10-11-30(22(32)7-5-6-21(28)31)23(18)25(33)29-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H2,28,31)(H,29,33)/t23-/m1/s1
InChIKeyPOWOQNDIFDOLDW-HSZRJFAPSA-N
MW503.62 g/mol
LogP3.24
Rot. Bonds8

About (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140774249) has the molecular formula C25H31F2N3O4Si and a molecular weight of 503.62 g/mol. Its IUPAC name is (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID140774249
Molecular FormulaC25H31F2N3O4Si
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(N)=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H31F2N3O4Si/c1-34-17-8-9-18-15(12-17)10-11-30(22(32)7-5-6-21(28)31)23(18)25(33)29-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H2,28,31)(H,29,33)/t23-/m1/s1
InChIKeyPOWOQNDIFDOLDW-HSZRJFAPSA-N
XLogP3.24
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140774249) is (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)CCCC(N)=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is POWOQNDIFDOLDW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31F2N3O4Si/c1-34-17-8-9-18-15(12-17)10-11-30(22(32)7-5-6-21(28)31)23(18)25(33)29-16-13-19(26)24(20(27)14-16)35(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H2,28,31)(H,29,33)/t23-/m1/s1.
What are the key properties of (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(5-amino-5-oxopentanoyl)-N-(3,5-difluoro-4-trimethylsilylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140774249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).