1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline

C38H26N6O2 — CID 141001268

IUPAC1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline
SMILESc1ccc2c(c1)OC(C1c3ccccc3C(c3nccc4ccccc34)C1(c1ncc3[nH]cnc3n1)c1cc3ccccc3[nH]1)O2
InChIInChI=1S/C38H26N6O2/c1-3-11-24-22(9-1)17-18-39-34(24)32-25-12-4-5-13-26(25)33(36-45-29-15-7-8-16-30(29)46-36)38(32,31-19-23-10-2-6-14-27(23)43-31)37-40-20-28-35(44-37)42-21-41-28/h1-21,32-33,36,43H,(H,40,41,42,44)
InChIKeyJNFZZFBZMKAWMP-UHFFFAOYSA-N
MW598.67 g/mol
LogP7.40
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline

1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline (PubChem CID 141001268) has the molecular formula C38H26N6O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline
PubChem CID141001268
Molecular FormulaC38H26N6O2
Molecular Weight598.67 g/mol
Exact Mass598.21
IUPAC Name1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline
SMILESc1ccc2c(c1)OC(C1c3ccccc3C(c3nccc4ccccc34)C1(c1ncc3[nH]cnc3n1)c1cc3ccccc3[nH]1)O2
InChIInChI=1S/C38H26N6O2/c1-3-11-24-22(9-1)17-18-39-34(24)32-25-12-4-5-13-26(25)33(36-45-29-15-7-8-16-30(29)46-36)38(32,31-19-23-10-2-6-14-27(23)43-31)37-40-20-28-35(44-37)42-21-41-28/h1-21,32-33,36,43H,(H,40,41,42,44)
InChIKeyJNFZZFBZMKAWMP-UHFFFAOYSA-N
XLogP7.40
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-(4-(7-(1H-indol-5-yl)-5H-pyrrolo[3,2-b]pyrazin-2-yl)-2-methoxyphenoxy)ethyl)morpholine
CID 46234510
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-4-ethyl-1-piperidyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118413849
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-(6-methoxy-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413956
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 118414185
4-[4-[5-(1,3-benzodioxol-5-yl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(2-methoxy-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118414251
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(1H-indol-5-yl)pyrido[2,3-b]pyrazine
CID 72545256
5-[2-(1H-indol-3-yl)ethyl]-6-(pyrimidin-5-ylmethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 176381846
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylindol-4-yl)-1H-imidazo[4,5-c]pyridine
CID 172454381
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(3-methylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172471980
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-imidazo[1,2-a]pyridin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172472057
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-(2,3-dimethylimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172472172
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-[3-(imidazol-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172472464

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline?
The IUPAC name of 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline (CID 141001268) is 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline?
The canonical SMILES for 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline is c1ccc2c(c1)OC(C1c3ccccc3C(c3nccc4ccccc34)C1(c1ncc3[nH]cnc3n1)c1cc3ccccc3[nH]1)O2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline?
The InChIKey is JNFZZFBZMKAWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6O2/c1-3-11-24-22(9-1)17-18-39-34(24)32-25-12-4-5-13-26(25)33(36-45-29-15-7-8-16-30(29)46-36)38(32,31-19-23-10-2-6-14-27(23)43-31)37-40-20-28-35(44-37)42-21-41-28/h1-21,32-33,36,43H,(H,40,41,42,44).
What are the key properties of 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline?
1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline has a molecular weight of 598.67 g/mol, XLogP of 7.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-2-yl)-2-(1H-indol-2-yl)-2-(7H-purin-2-yl)-1,3-dihydroinden-1-yl]isoquinoline is sourced from PubChem (CID 141001268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).