(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

C25H33N3O — CID 169423615

IUPAC(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
SMILESCC[C@H]1CCCCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OC)[nH]2
InChIInChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,26-27H,3-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyXEPVVPTUOMXJRW-SFHVURJKSA-N
MW391.56 g/mol
LogP6.50
Rot. Bonds4

About (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

(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 (PubChem CID 169423615) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169423615
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name(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
SMILESCC[C@H]1CCCCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OC)[nH]2
InChIInChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,26-27H,3-9,11-12H2,1-2H3/t18-/m0/s1
InChIKeyXEPVVPTUOMXJRW-SFHVURJKSA-N
XLogP6.50
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CCCCCCCCc2cc1c(C=C1N=C(c3ccc[nH]3)C=C1OC)[nH]2.
What is the InChIKey of (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?
The InChIKey is XEPVVPTUOMXJRW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N3O/c1-3-18-11-8-6-4-5-7-9-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-10-14-26-21/h10,13-18,26-27H,3-9,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.56 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169423615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).