1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline

C27H31NO — CID 167258916

IUPAC1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)(C)C)ccc23)c2oc(C(C)C)c(C)c2c1
InChIInChI=1S/C27H31NO/c1-16(2)25-18(4)22-12-17(3)13-23(26(22)29-25)24-21-9-8-19(15-27(5,6)7)14-20(21)10-11-28-24/h8-14,16H,15H2,1-7H3
InChIKeyPALFGFOQFWCKPM-UHFFFAOYSA-N
MW385.55 g/mol
LogP7.98
Rot. Bonds3

About 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline

1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline (PubChem CID 167258916) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline.

Molecular Properties

Compound Name1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
PubChem CID167258916
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)(C)C)ccc23)c2oc(C(C)C)c(C)c2c1
InChIInChI=1S/C27H31NO/c1-16(2)25-18(4)22-12-17(3)13-23(26(22)29-25)24-21-9-8-19(15-27(5,6)7)14-20(21)10-11-28-24/h8-14,16H,15H2,1-7H3
InChIKeyPALFGFOQFWCKPM-UHFFFAOYSA-N
XLogP7.98
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline?
The IUPAC name of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline (CID 167258916) is 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline.
What is the SMILES notation for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline?
The canonical SMILES for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline is Cc1cc(-c2nccc3cc(CC(C)(C)C)ccc23)c2oc(C(C)C)c(C)c2c1.
What is the InChIKey of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline?
The InChIKey is PALFGFOQFWCKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-16(2)25-18(4)22-12-17(3)13-23(26(22)29-25)24-21-9-8-19(15-27(5,6)7)14-20(21)10-11-28-24/h8-14,16H,15H2,1-7H3.
What are the key properties of 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline?
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline has a molecular weight of 385.55 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline is sourced from PubChem (CID 167258916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).