3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

C35H28N4O6 — CID 10077307

IUPAC3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C35H28N4O6/c40-32-24-6-1-4-22-28(24)26(18-20-8-16-44-30(20)22)34(42)38(32)14-12-36-10-3-11-37-13-15-39-33(41)25-7-2-5-23-29(25)27(35(39)43)19-21-9-17-45-31(21)23/h1-2,4-9,16-19,36-37H,3,10-15H2
InChIKeyICOQVXDCQYIEGP-UHFFFAOYSA-N
MW600.63 g/mol
LogP4.95
Rot. Bonds10

About 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione

3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (PubChem CID 10077307) has the molecular formula C35H28N4O6 and a molecular weight of 600.63 g/mol. Its IUPAC name is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
PubChem CID10077307
Molecular FormulaC35H28N4O6
Molecular Weight600.63 g/mol
Exact Mass600.20
IUPAC Name3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
SMILESO=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O
InChIInChI=1S/C35H28N4O6/c40-32-24-6-1-4-22-28(24)26(18-20-8-16-44-30(20)22)34(42)38(32)14-12-36-10-3-11-37-13-15-39-33(41)25-7-2-5-23-29(25)27(35(39)43)19-21-9-17-45-31(21)23/h1-2,4-9,16-19,36-37H,3,10-15H2
InChIKeyICOQVXDCQYIEGP-UHFFFAOYSA-N
XLogP4.95
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The IUPAC name of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione (CID 10077307) is 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is O=C1c2cccc3c2c(cc2ccoc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2ccoc23)C1=O.
What is the InChIKey of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
The InChIKey is ICOQVXDCQYIEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O6/c40-32-24-6-1-4-22-28(24)26(18-20-8-16-44-30(20)22)34(42)38(32)14-12-36-10-3-11-37-13-15-39-33(41)25-7-2-5-23-29(25)27(35(39)43)19-21-9-17-45-31(21)23/h1-2,4-9,16-19,36-37H,3,10-15H2.
What are the key properties of 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione?
3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione has a molecular weight of 600.63 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2,4-dioxo-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaen-3-yl)ethylamino]propylamino]ethyl]-11-oxa-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione is sourced from PubChem (CID 10077307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).