ethyl 9-carbamoyl-15-chloro-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

C16H13ClN6O3 — CID 22713534

IUPACethyl 9-carbamoyl-15-chloro-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(C(N)=O)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C16H13ClN6O3/c1-2-26-16(25)12-11-6-22-14(20-21-15(22)13(18)24)9-5-8(17)3-4-10(9)23(11)7-19-12/h3-5,7H,2,6H2,1H3,(H2,18,24)
InChIKeyVHIITCMHCOOIOY-UHFFFAOYSA-N
MW372.77 g/mol
LogP1.42
Rot. Bonds3

About ethyl 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 22713534) has the molecular formula C16H13ClN6O3 and a molecular weight of 372.77 g/mol. Its IUPAC name is ethyl 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 CID22713534
Molecular FormulaC16H13ClN6O3
Molecular Weight372.77 g/mol
Exact Mass372.07
IUPAC Nameethyl 9-carbamoyl-15-chloro-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(C(N)=O)nnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C16H13ClN6O3/c1-2-26-16(25)12-11-6-22-14(20-21-15(22)13(18)24)9-5-8(17)3-4-10(9)23(11)7-19-12/h3-5,7H,2,6H2,1H3,(H2,18,24)
InChIKeyVHIITCMHCOOIOY-UHFFFAOYSA-N
XLogP1.42
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 22713534) is ethyl 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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(C(N)=O)nnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 9-carbamoyl-15-chloro-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 VHIITCMHCOOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3/c1-2-26-16(25)12-11-6-22-14(20-21-15(22)13(18)24)9-5-8(17)3-4-10(9)23(11)7-19-12/h3-5,7H,2,6H2,1H3,(H2,18,24).
What are the key properties of ethyl 9-carbamoyl-15-chloro-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 9-carbamoyl-15-chloro-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 372.77 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-carbamoyl-15-chloro-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 22713534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).