14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene

C26H33N3O — CID 177433738

IUPAC14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1C1=C2N=C3C=C2C(C(C)C)C1CCCCCCC3
InChIInChI=1S/C26H33N3O/c1-16(2)23-18-11-8-6-4-5-7-10-17-14-19(23)25(28-17)24(18)26-22(30-3)15-21(29-26)20-12-9-13-27-20/h9,12-16,18,23,27,29H,4-8,10-11H2,1-3H3
InChIKeyRYVMVIGFTNCZNZ-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.76
Rot. Bonds4

About 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene

14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene (PubChem CID 177433738) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene.

Molecular Properties

Compound Name14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene
PubChem CID177433738
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene
SMILESCOc1cc(-c2ccc[nH]2)[nH]c1C1=C2N=C3C=C2C(C(C)C)C1CCCCCCC3
InChIInChI=1S/C26H33N3O/c1-16(2)23-18-11-8-6-4-5-7-10-17-14-19(23)25(28-17)24(18)26-22(30-3)15-21(29-26)20-12-9-13-27-20/h9,12-16,18,23,27,29H,4-8,10-11H2,1-3H3
InChIKeyRYVMVIGFTNCZNZ-UHFFFAOYSA-N
XLogP6.76
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene?
The IUPAC name of 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene (CID 177433738) is 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene.
What is the SMILES notation for 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene?
The canonical SMILES for 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene is COc1cc(-c2ccc[nH]2)[nH]c1C1=C2N=C3C=C2C(C(C)C)C1CCCCCCC3.
What is the InChIKey of 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene?
The InChIKey is RYVMVIGFTNCZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-16(2)23-18-11-8-6-4-5-7-10-17-14-19(23)25(28-17)24(18)26-22(30-3)15-21(29-26)20-12-9-13-27-20/h9,12-16,18,23,27,29H,4-8,10-11H2,1-3H3.
What are the key properties of 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene?
14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene has a molecular weight of 403.57 g/mol, XLogP of 6.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene is sourced from PubChem (CID 177433738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).