[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate

C24H29N5O4 — CID 3062803

IUPAC[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2
InChIInChI=1S/C24H29N5O4/c1-6-27(7-2)12-13-28-18-10-11-19(29(31)32)22-20(18)21(26-28)16-14-15(8-9-17(16)25-22)33-23(30)24(3,4)5/h8-11,14,25H,6-7,12-13H2,1-5H3
InChIKeyHTJGZCOBOWPZJZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.96
Rot. Bonds7

About [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate

[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate (PubChem CID 3062803) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate
PubChem CID3062803
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate
SMILESCCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2
InChIInChI=1S/C24H29N5O4/c1-6-27(7-2)12-13-28-18-10-11-19(29(31)32)22-20(18)21(26-28)16-14-15(8-9-17(16)25-22)33-23(30)24(3,4)5/h8-11,14,25H,6-7,12-13H2,1-5H3
InChIKeyHTJGZCOBOWPZJZ-UHFFFAOYSA-N
XLogP4.96
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate (CID 3062803) is [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate is CCN(CC)CCn1nc2c3c(c([N+](=O)[O-])ccc31)Nc1ccc(OC(=O)C(C)(C)C)cc1-2.
What is the InChIKey of [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is HTJGZCOBOWPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-6-27(7-2)12-13-28-18-10-11-19(29(31)32)22-20(18)21(26-28)16-14-15(8-9-17(16)25-22)33-23(30)24(3,4)5/h8-11,14,25H,6-7,12-13H2,1-5H3.
What are the key properties of [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate?
[14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 451.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-[2-(diethylamino)ethyl]-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 3062803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).