(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene

C26H32N2O — CID 91898882

IUPAC(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene
SMILESCC(C)[C@H]1c2c/c3[nH]c2=C(c2ccc(-c4ccc[nH]4)o2)[C@@H]1CCCCCCC/C=3
InChIInChI=1S/C26H32N2O/c1-17(2)24-19-11-8-6-4-3-5-7-10-18-16-20(24)26(28-18)25(19)23-14-13-22(29-23)21-12-9-15-27-21/h9-10,12-17,19,24,27-28H,3-8,11H2,1-2H3/b18-10-/t19-,24-/m1/s1
InChIKeyVMEJBCZQKLECCR-FQCMYUJCSA-N
MW388.56 g/mol
LogP5.70
Rot. Bonds3

About (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene

(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene (PubChem CID 91898882) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene.

Molecular Properties

Compound Name(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene
PubChem CID91898882
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene
SMILESCC(C)[C@H]1c2c/c3[nH]c2=C(c2ccc(-c4ccc[nH]4)o2)[C@@H]1CCCCCCC/C=3
InChIInChI=1S/C26H32N2O/c1-17(2)24-19-11-8-6-4-3-5-7-10-18-16-20(24)26(28-18)25(19)23-14-13-22(29-23)21-12-9-15-27-21/h9-10,12-17,19,24,27-28H,3-8,11H2,1-2H3/b18-10-/t19-,24-/m1/s1
InChIKeyVMEJBCZQKLECCR-FQCMYUJCSA-N
XLogP5.70
TPSA44.72 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene?
The IUPAC name of (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene (CID 91898882) is (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene.
What is the SMILES notation for (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene?
The canonical SMILES for (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene is CC(C)[C@H]1c2c/c3[nH]c2=C(c2ccc(-c4ccc[nH]4)o2)[C@@H]1CCCCCCC/C=3.
What is the InChIKey of (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene?
The InChIKey is VMEJBCZQKLECCR-FQCMYUJCSA-N. The full InChI is InChI=1S/C26H32N2O/c1-17(2)24-19-11-8-6-4-3-5-7-10-18-16-20(24)26(28-18)25(19)23-14-13-22(29-23)21-12-9-15-27-21/h9-10,12-17,19,24,27-28H,3-8,11H2,1-2H3/b18-10-/t19-,24-/m1/s1.
What are the key properties of (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene?
(3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene has a molecular weight of 388.56 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,12R,13R)-13-propan-2-yl-15-[5-(1H-pyrrol-2-yl)furan-2-yl]-2-azatricyclo[10.2.1.13,14]hexadeca-1(15),3,14(16)-triene is sourced from PubChem (CID 91898882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).