2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H21N5O4 — CID 171706467

IUPAC2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1nc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc6c(=O)[nH][nH]c6c5)cc4C3)ccc2o1
InChIInChI=1S/C26H21N5O4/c1-14-27-22-11-17(4-7-23(22)35-14)26(34)31-9-8-15-2-3-16(10-18(15)13-31)24(32)28-19-5-6-20-21(12-19)29-30-25(20)33/h2-7,10-12H,8-9,13H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyYTGNNGYAZGCDFB-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.76
Rot. Bonds3

About 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706467) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706467
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Name2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCc1nc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc6c(=O)[nH][nH]c6c5)cc4C3)ccc2o1
InChIInChI=1S/C26H21N5O4/c1-14-27-22-11-17(4-7-23(22)35-14)26(34)31-9-8-15-2-3-16(10-18(15)13-31)24(32)28-19-5-6-20-21(12-19)29-30-25(20)33/h2-7,10-12H,8-9,13H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyYTGNNGYAZGCDFB-UHFFFAOYSA-N
XLogP3.76
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706444
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
N-(2-methyl-1,3-benzoxazol-5-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 26702181
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490505
2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706403
2-(furo[3,2-b]pyridine-6-carbonyl)-N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706397
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706395
N-(3-methoxyphenyl)-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110388014
4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide
CID 171706462

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 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) is 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cc1nc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc6c(=O)[nH][nH]c6c5)cc4C3)ccc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is YTGNNGYAZGCDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-14-27-22-11-17(4-7-23(22)35-14)26(34)31-9-8-15-2-3-16(10-18(15)13-31)24(32)28-19-5-6-20-21(12-19)29-30-25(20)33/h2-7,10-12H,8-9,13H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).