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

C32H39N3O — CID 136508399

IUPAC2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESCCCCCC1CCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OCc1ccccc1)[nH]2
InChIInChI=1S/C32H39N3O/c1-2-3-7-15-25-16-10-4-5-11-17-26-20-27(25)29(34-26)21-31-32(36-23-24-13-8-6-9-14-24)22-30(35-31)28-18-12-19-33-28/h6,8-9,12-14,18-22,25,33-34H,2-5,7,10-11,15-17,23H2,1H3
InChIKeyXZNDXRFCFNVZMP-UHFFFAOYSA-N
MW481.68 g/mol
LogP8.46
Rot. Bonds9

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

2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (PubChem CID 136508399) has the molecular formula C32H39N3O and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene.

Molecular Properties

Compound Name2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
PubChem CID136508399
Molecular FormulaC32H39N3O
Molecular Weight481.68 g/mol
Exact Mass481.31
IUPAC Name2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene
SMILESCCCCCC1CCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OCc1ccccc1)[nH]2
InChIInChI=1S/C32H39N3O/c1-2-3-7-15-25-16-10-4-5-11-17-26-20-27(25)29(34-26)21-31-32(36-23-24-13-8-6-9-14-24)22-30(35-31)28-18-12-19-33-28/h6,8-9,12-14,18-22,25,33-34H,2-5,7,10-11,15-17,23H2,1H3
InChIKeyXZNDXRFCFNVZMP-UHFFFAOYSA-N
XLogP8.46
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-pentyl-11-[[3-phenylmethoxy-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

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CID 135475665
Butyl-meta-cycloheptylprodiginine
CID 135515502
Prodigiosine
CID 135455579
Pnu156804
CID 135484060
(2Z)-2-[[3-[(4-fluorophenyl)methyl]-5-hexyl-1H-pyrrol-2-yl]methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136025827
(2Z)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135410849
Heptyl Prodigiosin
CID 136016524
Prodigiosin hydrochloride
CID 136179593
Cycloprodigiosin
CID 135423007
N-Desmethyldoxylamine
CID 135338
(2Z)-2-[(5-heptyl-3-octyl-1H-pyrrol-2-yl)methylene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136025833

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-11-[[3-phenylmethoxy-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-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene (CID 136508399) is 2-pentyl-11-[[3-phenylmethoxy-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-pentyl-11-[[3-phenylmethoxy-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-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene is CCCCCC1CCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OCc1ccccc1)[nH]2.
What is the InChIKey of 2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
The InChIKey is XZNDXRFCFNVZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O/c1-2-3-7-15-25-16-10-4-5-11-17-26-20-27(25)29(34-26)21-31-32(36-23-24-13-8-6-9-14-24)22-30(35-31)28-18-12-19-33-28/h6,8-9,12-14,18-22,25,33-34H,2-5,7,10-11,15-17,23H2,1H3.
What are the key properties of 2-pentyl-11-[[3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-10-azabicyclo[7.2.1]dodeca-1(11),9(12)-diene?
2-pentyl-11-[[3-phenylmethoxy-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 481.68 g/mol, XLogP of 8.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-11-[[3-phenylmethoxy-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 136508399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).