6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole

C32H32N4O — CID 139571487

IUPAC6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1noc2cc(CC(C)c3[nH]nc4cc(CC(C)c5nccc6ccccc56)ccc34)ccc12
InChIInChI=1S/C32H32N4O/c1-19(2)30-27-12-10-23(18-29(27)37-36-30)16-21(4)32-26-11-9-22(17-28(26)34-35-32)15-20(3)31-25-8-6-5-7-24(25)13-14-33-31/h5-14,17-21H,15-16H2,1-4H3,(H,34,35)
InChIKeyCLIQPUJWVIVUOC-UHFFFAOYSA-N
MW488.64 g/mol
LogP8.07
Rot. Bonds7

About 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole

6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole (PubChem CID 139571487) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
PubChem CID139571487
Molecular FormulaC32H32N4O
Molecular Weight488.64 g/mol
Exact Mass488.26
IUPAC Name6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1noc2cc(CC(C)c3[nH]nc4cc(CC(C)c5nccc6ccccc56)ccc34)ccc12
InChIInChI=1S/C32H32N4O/c1-19(2)30-27-12-10-23(18-29(27)37-36-30)16-21(4)32-26-11-9-22(17-28(26)34-35-32)15-20(3)31-25-8-6-5-7-24(25)13-14-33-31/h5-14,17-21H,15-16H2,1-4H3,(H,34,35)
InChIKeyCLIQPUJWVIVUOC-UHFFFAOYSA-N
XLogP8.07
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole with MolForge

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Related Compounds

3,5-dimethyl-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1,2-oxazole
CID 153521552
3-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,2-oxazole-5-carboxamide
CID 22978169
4-[1-(5-ethyl-3-phenyl-1H-pyrazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 122178997
3,5-dimethyl-4-(3-phenyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-1,2-oxazole
CID 155553629
US9675697, Cpd. No. 25
CID 90388155
US20240190854, Example 78
CID 164915410
3-methyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]-1,2-oxazole
CID 23537437
5-[7-Fluoro-6-[2-fluoro-4-(1-oxidopyridin-1-ium-2-yl)phenyl]-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
CID 58701825
5-[7-Fluoro-6-(2-fluoro-4-pyridin-2-ylphenyl)-3-(trifluoromethyl)indazol-1-yl]-1,2-benzoxazol-3-amine
CID 70326384
3,5-dimethyl-4-[7-[2-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121292978
3,5-dimethyl-4-[7-[4-(trifluoromethyl)pyridin-3-yl]-1H-indazol-5-yl]-1,2-oxazole
CID 121293024
3,5-bis(ethenyl)-4-[7-[4-(trifluoromethyl)-3-pyridinyl]-1H-indazol-5-yl]-1,2-oxazole
CID 147233155

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole?
The IUPAC name of 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole (CID 139571487) is 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole.
What is the SMILES notation for 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole?
The canonical SMILES for 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole is CC(C)c1noc2cc(CC(C)c3[nH]nc4cc(CC(C)c5nccc6ccccc56)ccc34)ccc12.
What is the InChIKey of 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole?
The InChIKey is CLIQPUJWVIVUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O/c1-19(2)30-27-12-10-23(18-29(27)37-36-30)16-21(4)32-26-11-9-22(17-28(26)34-35-32)15-20(3)31-25-8-6-5-7-24(25)13-14-33-31/h5-14,17-21H,15-16H2,1-4H3,(H,34,35).
What are the key properties of 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole?
6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole has a molecular weight of 488.64 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(2-isoquinolin-1-ylpropyl)-2H-indazol-3-yl]propyl]-3-propan-2-yl-1,2-benzoxazole is sourced from PubChem (CID 139571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).