ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate

C17H20ClN5O2 — CID 87534645

IUPACethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Cl)ncc1-2
InChIInChI=1S/C17H20ClN5O2/c1-2-25-16(24)14-12-7-8-22(11-5-3-4-6-11)15-13(23(12)10-20-14)9-19-17(18)21-15/h9-11H,2-8H2,1H3
InChIKeyJSLKFCMMIBXKQI-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.80
Rot. Bonds3

About ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate

ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate (PubChem CID 87534645) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate
PubChem CID87534645
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Nameethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Cl)ncc1-2
InChIInChI=1S/C17H20ClN5O2/c1-2-25-16(24)14-12-7-8-22(11-5-3-4-6-11)15-13(23(12)10-20-14)9-19-17(18)21-15/h9-11H,2-8H2,1H3
InChIKeyJSLKFCMMIBXKQI-UHFFFAOYSA-N
XLogP2.80
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate (CID 87534645) is ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1CCN(C1CCCC1)c1nc(Cl)ncc1-2.
What is the InChIKey of ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate?
The InChIKey is JSLKFCMMIBXKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-2-25-16(24)14-12-7-8-22(11-5-3-4-6-11)15-13(23(12)10-20-14)9-19-17(18)21-15/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate?
ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-chloro-9-cyclopentyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 87534645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).