1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline

C43H50N6O — CID 158681454

IUPAC1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
SMILESCC(C)c1[nH]nc2ccccc12.CC(C)c1nccc2ccccc12.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C12H13N.C11H14N2.C10H12N2.C10H11NO/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10/h3-9H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyIFEJJJNEGLNSKN-UHFFFAOYSA-N
MW666.91 g/mol
LogP11.69
Rot. Bonds4

About 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline

1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline (PubChem CID 158681454) has the molecular formula C43H50N6O and a molecular weight of 666.91 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
PubChem CID158681454
Molecular FormulaC43H50N6O
Molecular Weight666.91 g/mol
Exact Mass666.40
IUPAC Name1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline
SMILESCC(C)c1[nH]nc2ccccc12.CC(C)c1nccc2ccccc12.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12
InChIInChI=1S/C12H13N.C11H14N2.C10H12N2.C10H11NO/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10/h3-9H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyIFEJJJNEGLNSKN-UHFFFAOYSA-N
XLogP11.69
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline?
The IUPAC name of 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline (CID 158681454) is 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline.
What is the SMILES notation for 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline?
The canonical SMILES for 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline is CC(C)c1[nH]nc2ccccc12.CC(C)c1nccc2ccccc12.CC(C)c1nn(C)c2ccccc12.CC(C)c1noc2ccccc12.
What is the InChIKey of 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline?
The InChIKey is IFEJJJNEGLNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C11H14N2.C10H12N2.C10H11NO/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-8(2)11-9-6-4-5-7-10(9)13(3)12-11;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)10-8-5-3-4-6-9(8)12-11-10/h3-9H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline?
1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline has a molecular weight of 666.91 g/mol, XLogP of 11.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylindazole;3-propan-2-yl-1,2-benzoxazole;3-propan-2-yl-2H-indazole;1-propan-2-ylisoquinoline is sourced from PubChem (CID 158681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).