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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Related Compounds

CID 135408511
CID 135408511
CID 135475665
CID 135475665
CID 135515151
CID 135515151
CID 135455579
CID 135455579
CID 135484060
CID 135484060
CID 136025827
CID 136025827
CID 135410849
CID 135410849
CID 136016524
CID 136016524
CID 136026117
CID 136026117
CID 136179593
CID 136179593
CID 135423007
CID 135423007
CID 135936217
CID 135936217

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).