N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H25N3O4 — CID 171706444

IUPACN-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCc4ccc(C(=O)Nc5cccc(C(C)O)c5)cc4C3)cc2o1
InChIInChI=1S/C27H25N3O4/c1-16(31)19-4-3-5-23(13-19)29-26(32)20-7-6-18-10-11-30(15-22(18)12-20)27(33)21-8-9-24-25(14-21)34-17(2)28-24/h3-9,12-14,16,31H,10-11,15H2,1-2H3,(H,29,32)
InChIKeyLCSGCLYPDRRVNL-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.64
Rot. Bonds4

About N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706444) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706444
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCc4ccc(C(=O)Nc5cccc(C(C)O)c5)cc4C3)cc2o1
InChIInChI=1S/C27H25N3O4/c1-16(31)19-4-3-5-23(13-19)29-26(32)20-7-6-18-10-11-30(15-22(18)12-20)27(33)21-8-9-24-25(14-21)34-17(2)28-24/h3-9,12-14,16,31H,10-11,15H2,1-2H3,(H,29,32)
InChIKeyLCSGCLYPDRRVNL-UHFFFAOYSA-N
XLogP4.64
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(furo[3,2-b]pyridine-6-carbonyl)-N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706397
2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706467
N-(3-cyanophenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765337
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424
3-chloro-N-[3-(1-hydroxyethyl)phenyl]-4-methylbenzamide
CID 91676950
N-(4-carbamoylphenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765302
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
CID 889511
2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706403
2-methyl-N-(1-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 110765208
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706444) is N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cc1nc2ccc(C(=O)N3CCc4ccc(C(=O)Nc5cccc(C(C)O)c5)cc4C3)cc2o1.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is LCSGCLYPDRRVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-16(31)19-4-3-5-23(13-19)29-26(32)20-7-6-18-10-11-30(15-22(18)12-20)27(33)21-8-9-24-25(14-21)34-17(2)28-24/h3-9,12-14,16,31H,10-11,15H2,1-2H3,(H,29,32).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).