[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate

C25H35N9O7 — CID 122675542

IUPAC[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate
SMILES[N-]=[N+]=NCCOCCn1nnc2c1CCC1C(CC2)C1OC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H35N9O7/c26-31-29-10-15-40-16-12-34-20-4-2-18-17(1-3-19(20)30-32-34)24(18)41-25(38)28-9-14-39-13-8-27-21(35)7-11-33-22(36)5-6-23(33)37/h5-6,17-18,24H,1-4,7-16H2,(H,27,35)(H,28,38)
InChIKeyUBLYHYNYDSQQOQ-UHFFFAOYSA-N
MW573.61 g/mol
LogP0.27
Rot. Bonds16

About [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate

[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate (PubChem CID 122675542) has the molecular formula C25H35N9O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate
PubChem CID122675542
Molecular FormulaC25H35N9O7
Molecular Weight573.61 g/mol
Exact Mass573.27
IUPAC Name[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate
SMILES[N-]=[N+]=NCCOCCn1nnc2c1CCC1C(CC2)C1OC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H35N9O7/c26-31-29-10-15-40-16-12-34-20-4-2-18-17(1-3-19(20)30-32-34)24(18)41-25(38)28-9-14-39-13-8-27-21(35)7-11-33-22(36)5-6-23(33)37/h5-6,17-18,24H,1-4,7-16H2,(H,27,35)(H,28,38)
InChIKeyUBLYHYNYDSQQOQ-UHFFFAOYSA-N
XLogP0.27
TPSA202.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate?
The IUPAC name of [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate (CID 122675542) is [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate.
What is the SMILES notation for [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate?
The canonical SMILES for [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate is [N-]=[N+]=NCCOCCn1nnc2c1CCC1C(CC2)C1OC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate?
The InChIKey is UBLYHYNYDSQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O7/c26-31-29-10-15-40-16-12-34-20-4-2-18-17(1-3-19(20)30-32-34)24(18)41-25(38)28-9-14-39-13-8-27-21(35)7-11-33-22(36)5-6-23(33)37/h5-6,17-18,24H,1-4,7-16H2,(H,27,35)(H,28,38).
What are the key properties of [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate?
[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate has a molecular weight of 573.61 g/mol, XLogP of 0.27, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 122675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).