ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C22H17ClN6O4 — CID 10205118

IUPACethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc([N+](=O)[O-])cc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C22H17ClN6O4/c1-2-33-22(30)20-18-11-27-19(9-13-3-6-15(7-4-13)29(31)32)25-26-21(27)16-10-14(23)5-8-17(16)28(18)12-24-20/h3-8,10,12H,2,9,11H2,1H3
InChIKeyKRYSXAZZLYDGSG-UHFFFAOYSA-N
MW464.87 g/mol
LogP3.82
Rot. Bonds5

About ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 10205118) has the molecular formula C22H17ClN6O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID10205118
Molecular FormulaC22H17ClN6O4
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Nameethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccc([N+](=O)[O-])cc3)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C22H17ClN6O4/c1-2-33-22(30)20-18-11-27-19(9-13-3-6-15(7-4-13)29(31)32)25-26-21(27)16-10-14(23)5-8-17(16)28(18)12-24-20/h3-8,10,12H,2,9,11H2,1H3
InChIKeyKRYSXAZZLYDGSG-UHFFFAOYSA-N
XLogP3.82
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 10205118) is ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(Cc3ccc([N+](=O)[O-])cc3)nnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is KRYSXAZZLYDGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O4/c1-2-33-22(30)20-18-11-27-19(9-13-3-6-15(7-4-13)29(31)32)25-26-21(27)16-10-14(23)5-8-17(16)28(18)12-24-20/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 464.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-chloro-9-[(4-nitrophenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 10205118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).