4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride

C25H34ClN3O — CID 135539743

IUPAC4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride
SMILESCCCCC1CCCCCCc2[nH]c(/C=C3\N=C(c4ccc[nH]4)C=C3OC)cc21.Cl
InChIInChI=1S/C25H33N3O.ClH/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22;/h9,13-18,26-27H,3-8,10-12H2,1-2H3;1H/b24-16-;
InChIKeyXHNIOIAAXICRGD-PNNXLEGYSA-N
MW428.02 g/mol
LogP6.92
Rot. Bonds6

About 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride

4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride (PubChem CID 135539743) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride.

Molecular Properties

Compound Name4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride
PubChem CID135539743
Molecular FormulaC25H34ClN3O
Molecular Weight428.02 g/mol
Exact Mass427.24
IUPAC Name4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride
SMILESCCCCC1CCCCCCc2[nH]c(/C=C3\N=C(c4ccc[nH]4)C=C3OC)cc21.Cl
InChIInChI=1S/C25H33N3O.ClH/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22;/h9,13-18,26-27H,3-8,10-12H2,1-2H3;1H/b24-16-;
InChIKeyXHNIOIAAXICRGD-PNNXLEGYSA-N
XLogP6.92
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride?
The IUPAC name of 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride (CID 135539743) is 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride.
What is the SMILES notation for 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride?
The canonical SMILES for 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride is CCCCC1CCCCCCc2[nH]c(/C=C3\N=C(c4ccc[nH]4)C=C3OC)cc21.Cl.
What is the InChIKey of 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride?
The InChIKey is XHNIOIAAXICRGD-PNNXLEGYSA-N. The full InChI is InChI=1S/C25H33N3O.ClH/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22;/h9,13-18,26-27H,3-8,10-12H2,1-2H3;1H/b24-16-;.
What are the key properties of 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride?
4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride has a molecular weight of 428.02 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrole;hydrochloride is sourced from PubChem (CID 135539743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).