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

C25H33N3O — CID 135515502

IUPAC2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESCCCCC1CCCCCCc2cc1c(/C=C1\N=C(c3ccc[nH]3)C=C1OC)[nH]2
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/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16-
InChIKeyTXFXBRICRNFFRR-JLPGSUDCSA-N
MW391.56 g/mol
LogP6.50
Rot. Bonds6

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

2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (PubChem CID 135515502) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene.

Molecular Properties

Compound Name2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
PubChem CID135515502
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESCCCCC1CCCCCCc2cc1c(/C=C1\N=C(c3ccc[nH]3)C=C1OC)[nH]2
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/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16-
InChIKeyTXFXBRICRNFFRR-JLPGSUDCSA-N
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The IUPAC name of 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (CID 135515502) is 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene.
What is the SMILES notation for 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The canonical SMILES for 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene is CCCCC1CCCCCCc2cc1c(/C=C1\N=C(c3ccc[nH]3)C=C1OC)[nH]2.
What is the InChIKey of 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The InChIKey is TXFXBRICRNFFRR-JLPGSUDCSA-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/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16-.
What are the key properties of 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene has a molecular weight of 391.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-11-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene is sourced from PubChem (CID 135515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).