8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

C31H30N2O — CID 90138379

IUPAC8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2cccc(C3CCCC3)c2)cn1
InChIInChI=1S/C31H30N2O/c1-19(2)27-16-14-26-25-13-11-20(3)29(30(25)34-31(26)33-27)28-15-12-24(18-32-28)23-10-6-9-22(17-23)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3
InChIKeyYOZSTDNFLOTUIQ-UHFFFAOYSA-N
MW446.59 g/mol
LogP8.80
Rot. Bonds4

About 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine

8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 90138379) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
PubChem CID90138379
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2cccc(C3CCCC3)c2)cn1
InChIInChI=1S/C31H30N2O/c1-19(2)27-16-14-26-25-13-11-20(3)29(30(25)34-31(26)33-27)28-15-12-24(18-32-28)23-10-6-9-22(17-23)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3
InChIKeyYOZSTDNFLOTUIQ-UHFFFAOYSA-N
XLogP8.80
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 90138379) is 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1ccc(-c2cccc(C3CCCC3)c2)cn1.
What is the InChIKey of 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is YOZSTDNFLOTUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O/c1-19(2)27-16-14-26-25-13-11-20(3)29(30(25)34-31(26)33-27)28-15-12-24(18-32-28)23-10-6-9-22(17-23)21-7-4-5-8-21/h6,9-19,21H,4-5,7-8H2,1-3H3.
What are the key properties of 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?
8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 446.59 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(3-cyclopentylphenyl)-2-pyridinyl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 90138379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).