2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione

C30H30N4O4 — CID 101184743

IUPAC2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione
SMILESO=C1CCCOc2ccc3ccc(cc3c2)OCCCC(=O)Nc2cccc(n2)CCc2cccc(n2)N1
InChIInChI=1S/C30H30N4O4/c35-29-9-3-17-37-25-15-11-21-12-16-26(20-22(21)19-25)38-18-4-10-30(36)34-28-8-2-6-24(32-28)14-13-23-5-1-7-27(31-23)33-29/h1-2,5-8,11-12,15-16,19-20H,3-4,9-10,13-14,17-18H2,(H,31,33,35)(H,32,34,36)
InChIKeyLWWBHXCKKZLPAF-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.32
Rot. Bonds

About 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione

2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione (PubChem CID 101184743) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione.

Molecular Properties

Compound Name2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione
PubChem CID101184743
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione
SMILESO=C1CCCOc2ccc3ccc(cc3c2)OCCCC(=O)Nc2cccc(n2)CCc2cccc(n2)N1
InChIInChI=1S/C30H30N4O4/c35-29-9-3-17-37-25-15-11-21-12-16-26(20-22(21)19-25)38-18-4-10-30(36)34-28-8-2-6-24(32-28)14-13-23-5-1-7-27(31-23)33-29/h1-2,5-8,11-12,15-16,19-20H,3-4,9-10,13-14,17-18H2,(H,31,33,35)(H,32,34,36)
InChIKeyLWWBHXCKKZLPAF-UHFFFAOYSA-N
XLogP5.32
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione?
The IUPAC name of 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione (CID 101184743) is 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione.
What is the SMILES notation for 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione?
The canonical SMILES for 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione is O=C1CCCOc2ccc3ccc(cc3c2)OCCCC(=O)Nc2cccc(n2)CCc2cccc(n2)N1.
What is the InChIKey of 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione?
The InChIKey is LWWBHXCKKZLPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c35-29-9-3-17-37-25-15-11-21-12-16-26(20-22(21)19-25)38-18-4-10-30(36)34-28-8-2-6-24(32-28)14-13-23-5-1-7-27(31-23)33-29/h1-2,5-8,11-12,15-16,19-20H,3-4,9-10,13-14,17-18H2,(H,31,33,35)(H,32,34,36).
What are the key properties of 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione?
2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione has a molecular weight of 510.59 g/mol, XLogP of 5.32, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,25-dioxa-7,20,35,36-tetrazapentacyclo[24.5.3.18,12.115,19.029,33]hexatriaconta-1(32),8,10,12(36),15(35),16,18,26(34),27,29(33),30-undecaene-6,21-dione is sourced from PubChem (CID 101184743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).