(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid

C40H47N3O11 — CID 145172317

IUPAC(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid
SMILESC1=C\CCC2CC2CC/1.COC(=O)NCCOCCOCCOCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C31H33N3O11.C9H14/c1-41-31(40)33-9-11-43-13-15-44-14-12-42-10-8-32-30(39)34-19-2-5-22(25(16-19)29(37)38)28-23-6-3-20(35)17-26(23)45-27-18-21(36)4-7-24(27)28;1-2-4-6-9-7-8(9)5-3-1/h2-7,16-18,35H,8-15H2,1H3,(H,33,40)(H,37,38)(H2,32,34,39);1-2,8-9H,3-7H2/b;2-1-
InChIKeyWLBKBOZHGNPOBC-BTJKTKAUSA-N
MW745.83 g/mol
LogP6.25
Rot. Bonds15

About (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid

(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid (PubChem CID 145172317) has the molecular formula C40H47N3O11 and a molecular weight of 745.83 g/mol. Its IUPAC name is (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid
PubChem CID145172317
Molecular FormulaC40H47N3O11
Molecular Weight745.83 g/mol
Exact Mass745.32
IUPAC Name(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid
SMILESC1=C\CCC2CC2CC/1.COC(=O)NCCOCCOCCOCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C31H33N3O11.C9H14/c1-41-31(40)33-9-11-43-13-15-44-14-12-42-10-8-32-30(39)34-19-2-5-22(25(16-19)29(37)38)28-23-6-3-20(35)17-26(23)45-27-18-21(36)4-7-24(27)28;1-2-4-6-9-7-8(9)5-3-1/h2-7,16-18,35H,8-15H2,1H3,(H,33,40)(H,37,38)(H2,32,34,39);1-2,8-9H,3-7H2/b;2-1-
InChIKeyWLBKBOZHGNPOBC-BTJKTKAUSA-N
XLogP6.25
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.83
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid?
The IUPAC name of (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid (CID 145172317) is (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid?
The canonical SMILES for (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid is C1=C\CCC2CC2CC/1.COC(=O)NCCOCCOCCOCCNC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid?
The InChIKey is WLBKBOZHGNPOBC-BTJKTKAUSA-N. The full InChI is InChI=1S/C31H33N3O11.C9H14/c1-41-31(40)33-9-11-43-13-15-44-14-12-42-10-8-32-30(39)34-19-2-5-22(25(16-19)29(37)38)28-23-6-3-20(35)17-26(23)45-27-18-21(36)4-7-24(27)28;1-2-4-6-9-7-8(9)5-3-1/h2-7,16-18,35H,8-15H2,1H3,(H,33,40)(H,37,38)(H2,32,34,39);1-2,8-9H,3-7H2/b;2-1-.
What are the key properties of (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid?
(4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid has a molecular weight of 745.83 g/mol, XLogP of 6.25, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-bicyclo[6.1.0]non-4-ene;2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-(methoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 145172317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).