31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione

C29H42N2O6 — CID 134977651

IUPAC31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione
SMILESO=C1OCCCCCCCCCCC#CCCCCCCCCCCOC(=O)c2ncc([N+](=O)[O-])cc21
InChIInChI=1S/C29H42N2O6/c32-28-26-23-25(31(34)35)24-30-27(26)29(33)37-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-36-28/h23-24H,3-22H2
InChIKeyOFTSTAPZGITLFV-UHFFFAOYSA-N
MW514.66 g/mol
LogP7.34
Rot. Bonds1

About 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione

31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione (PubChem CID 134977651) has the molecular formula C29H42N2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione.

Molecular Properties

Compound Name31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione
PubChem CID134977651
Molecular FormulaC29H42N2O6
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC Name31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione
SMILESO=C1OCCCCCCCCCCC#CCCCCCCCCCCOC(=O)c2ncc([N+](=O)[O-])cc21
InChIInChI=1S/C29H42N2O6/c32-28-26-23-25(31(34)35)24-30-27(26)29(33)37-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-36-28/h23-24H,3-22H2
InChIKeyOFTSTAPZGITLFV-UHFFFAOYSA-N
XLogP7.34
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione?
The IUPAC name of 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione (CID 134977651) is 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione.
What is the SMILES notation for 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione?
The canonical SMILES for 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione is O=C1OCCCCCCCCCCC#CCCCCCCCCCCOC(=O)c2ncc([N+](=O)[O-])cc21.
What is the InChIKey of 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione?
The InChIKey is OFTSTAPZGITLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6/c32-28-26-23-25(31(34)35)24-30-27(26)29(33)37-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-36-28/h23-24H,3-22H2.
What are the key properties of 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione?
31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione has a molecular weight of 514.66 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 31-nitro-3,26-dioxa-29-azabicyclo[26.4.0]dotriaconta-1(28),29,31-trien-14-yne-2,27-dione is sourced from PubChem (CID 134977651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).