(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene

C25H33N3O — CID 163029680

IUPAC(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
SMILESCCCC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2
InChIInChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26,28H,3-8,10-12H2,1-2H3/t18-/m1/s1
InChIKeyVWSPQOBZXMMHHI-GOSISDBHSA-N
MW391.56 g/mol
LogP6.90
Rot. Bonds6

About (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene

(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene (PubChem CID 163029680) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene.

Molecular Properties

Compound Name(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
PubChem CID163029680
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
SMILESCCCC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2
InChIInChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26,28H,3-8,10-12H2,1-2H3/t18-/m1/s1
InChIKeyVWSPQOBZXMMHHI-GOSISDBHSA-N
XLogP6.90
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prodigiosin
CID 172897611
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
BE 18591
CID 197340
tambjamine K
CID 135934866
2-[(E)-2-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethenyl]-1,3,3-trimethylindol-1-ium iodide
CID 155546865
(10E)-4-methoxy-7,23,24-triazatricyclo[18.2.1.12,5]tetracosa-1(22),2,4,6,10,20-hexaene;hydrochloride
CID 166625349
N-but-3-enyl-1-[5-(5-dec-9-enyl-1H-pyrrol-2-yl)-3-methoxy-1H-pyrrol-2-yl]methanimine;hydrochloride
CID 166627721
3-Methoxy-1H-indole
CID 13736886
(3Z)-3-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]indole
CID 44408122
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimine
CID 135908130
(2Z)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135934867
Tambjamine C
CID 135610509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene?
The IUPAC name of (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene (CID 163029680) is (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene.
What is the SMILES notation for (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene?
The canonical SMILES for (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene is CCCC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2.
What is the InChIKey of (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene?
The InChIKey is VWSPQOBZXMMHHI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26,28H,3-8,10-12H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene?
(2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene has a molecular weight of 391.56 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene is sourced from PubChem (CID 163029680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).