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

C23H29N3O — CID 173114896

IUPAC(2R)-2-ethyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
SMILESCC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2
InChIInChI=1S/C23H29N3O/c1-3-16-9-6-4-5-7-10-17-13-18(16)20(25-17)14-22-23(27-2)15-21(26-22)19-11-8-12-24-19/h8,11-16,24,26H,3-7,9-10H2,1-2H3/t16-/m1/s1
InChIKeySQNIBCMXMGNPHH-MRXNPFEDSA-N
MW363.51 g/mol
LogP6.12
Rot. Bonds4

About (2R)-2-ethyl-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-ethyl-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 173114896) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (2R)-2-ethyl-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-ethyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
PubChem CID173114896
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(2R)-2-ethyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene
SMILESCC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2
InChIInChI=1S/C23H29N3O/c1-3-16-9-6-4-5-7-10-17-13-18(16)20(25-17)14-22-23(27-2)15-21(26-22)19-11-8-12-24-19/h8,11-16,24,26H,3-7,9-10H2,1-2H3/t16-/m1/s1
InChIKeySQNIBCMXMGNPHH-MRXNPFEDSA-N
XLogP6.12
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-ethyl-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

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Related Compounds

(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
4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
CID 153274814
(2S)-2-ethyl-13-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-12-azabicyclo[9.2.1]tetradeca-1(13),11(14)-diene
CID 169423615
14-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-12-propan-2-yl-2-azatricyclo[9.2.1.13,13]pentadeca-1(14),2,13(15)-triene
CID 177433738
(2E)-3-methoxy-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 135762094
3-methoxy-2-[(5-nonylpyrrol-2-ylidene)methyl]-5-(1H-pyrrol-2-yl)-1H-pyrrole;hydrochloride
CID 172681001
3-methoxy-5-(1H-pyrrol-2-yl)-2-[(3-tridecan-5-ylpyrrol-2-ylidene)methyl]-1H-pyrrole;hydrochloride
CID 139991433
1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine
CID 135610509
N-hexyl-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine
CID 137066214
(3E)-3-[(2Z)-2-(2-ethylcyclohexylidene)ethylidene]-7-methoxy-1H-indol-2-one
CID 160966835
ethyl 12-[5-[[3-ethoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]dodecanoate;hydrochloride
CID 172708065
2-[1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]ethylidene]-3,5-dimethylpyrrole
CID 161010792

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-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-ethyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene (CID 173114896) is (2R)-2-ethyl-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-ethyl-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-ethyl-11-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-10-azabicyclo[7.2.1]dodeca-1(12),9-diene is CC[C@@H]1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2.
What is the InChIKey of (2R)-2-ethyl-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 SQNIBCMXMGNPHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29N3O/c1-3-16-9-6-4-5-7-10-17-13-18(16)20(25-17)14-22-23(27-2)15-21(26-22)19-11-8-12-24-19/h8,11-16,24,26H,3-7,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-ethyl-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-ethyl-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 363.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-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 173114896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).