(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one

C35H43N5O4 — CID 141299798

IUPAC(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one
SMILESCN1CCN(c2ccc(/C=C3\C=C(/C=C/C4C5Cn6ccnc6N=C5CC5[C@]4(C)CC[C@@H](O)[C@@]5(C)CO)C(=O)O3)cc2)CC1
InChIInChI=1S/C35H43N5O4/c1-34-11-10-31(42)35(2,22-41)30(34)20-29-27(21-40-13-12-36-33(40)37-29)28(34)9-6-24-19-26(44-32(24)43)18-23-4-7-25(8-5-23)39-16-14-38(3)15-17-39/h4-9,12-13,18-19,27-28,30-31,41-42H,10-11,14-17,20-22H2,1-3H3/b9-6+,26-18+/t27?,28?,30?,31-,34-,35+/m1/s1
InChIKeyYUSWSYRHKOMURV-CUHSBBKVSA-N
MW597.76 g/mol
LogP4.21
Rot. Bonds5

About (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one

(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one (PubChem CID 141299798) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one
PubChem CID141299798
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one
SMILESCN1CCN(c2ccc(/C=C3\C=C(/C=C/C4C5Cn6ccnc6N=C5CC5[C@]4(C)CC[C@@H](O)[C@@]5(C)CO)C(=O)O3)cc2)CC1
InChIInChI=1S/C35H43N5O4/c1-34-11-10-31(42)35(2,22-41)30(34)20-29-27(21-40-13-12-36-33(40)37-29)28(34)9-6-24-19-26(44-32(24)43)18-23-4-7-25(8-5-23)39-16-14-38(3)15-17-39/h4-9,12-13,18-19,27-28,30-31,41-42H,10-11,14-17,20-22H2,1-3H3/b9-6+,26-18+/t27?,28?,30?,31-,34-,35+/m1/s1
InChIKeyYUSWSYRHKOMURV-CUHSBBKVSA-N
XLogP4.21
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one (CID 141299798) is (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one is CN1CCN(c2ccc(/C=C3\C=C(/C=C/C4C5Cn6ccnc6N=C5CC5[C@]4(C)CC[C@@H](O)[C@@]5(C)CO)C(=O)O3)cc2)CC1.
What is the InChIKey of (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?
The InChIKey is YUSWSYRHKOMURV-CUHSBBKVSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-34-11-10-31(42)35(2,22-41)30(34)20-29-27(21-40-13-12-36-33(40)37-29)28(34)9-6-24-19-26(44-32(24)43)18-23-4-7-25(8-5-23)39-16-14-38(3)15-17-39/h4-9,12-13,18-19,27-28,30-31,41-42H,10-11,14-17,20-22H2,1-3H3/b9-6+,26-18+/t27?,28?,30?,31-,34-,35+/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?
(5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one has a molecular weight of 597.76 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-2-[(3R,6R,7R)-6-hydroxy-7-(hydroxymethyl)-3,7-dimethyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-10,12,14-trien-2-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 141299798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).