(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one

C34H25N2O4+ — CID 156672699

IUPAC(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one
SMILESO=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C(O)/C1=C1/CCC[n+]2c1oc1ccc3ccccc3c12
InChIInChI=1S/C34H24N2O4/c37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36/h1-4,7-10,13-16H,5-6,11-12,17-18H2/p+1
InChIKeySVVCKJVDEIXZCU-UHFFFAOYSA-O
MW525.58 g/mol
LogP6.87
Rot. Bonds1

About (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one

(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one (PubChem CID 156672699) has the molecular formula C34H25N2O4+ and a molecular weight of 525.58 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one
PubChem CID156672699
Molecular FormulaC34H25N2O4+
Molecular Weight525.58 g/mol
Exact Mass525.18
IUPAC Name(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one
SMILESO=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C(O)/C1=C1/CCC[n+]2c1oc1ccc3ccccc3c12
InChIInChI=1S/C34H24N2O4/c37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36/h1-4,7-10,13-16H,5-6,11-12,17-18H2/p+1
InChIKeySVVCKJVDEIXZCU-UHFFFAOYSA-O
XLogP6.87
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one (CID 156672699) is (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one is O=C1C(C2=C3Oc4c(ccc5ccccc45)N3CCC2)=C(O)/C1=C1/CCC[n+]2c1oc1ccc3ccccc3c12.
What is the InChIKey of (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one?
The InChIKey is SVVCKJVDEIXZCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H24N2O4/c37-30-27(23-11-5-17-35-25-15-13-20-8-2-4-10-22(20)32(25)40-33(23)35)31(38)28(30)24-12-6-18-36-29-21-9-3-1-7-19(21)14-16-26(29)39-34(24)36/h1-4,7-10,13-16H,5-6,11-12,17-18H2/p+1.
What are the key properties of (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one?
(4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one has a molecular weight of 525.58 g/mol, XLogP of 6.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-2-(17-oxa-11-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,15-hexaen-15-yl)-4-(11-oxa-17-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17)-hexaen-13-ylidene)cyclobut-2-en-1-one is sourced from PubChem (CID 156672699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).