ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate

C16H17N5O2 — CID 95989875

IUPACethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate
SMILESCCOC(=O)C1=C(N)N2CCN=C2N2N=Cc3ccccc3[C@H]12
InChIInChI=1S/C16H17N5O2/c1-2-23-15(22)12-13-11-6-4-3-5-10(11)9-19-21(13)16-18-7-8-20(16)14(12)17/h3-6,9,13H,2,7-8,17H2,1H3/t13-/m1/s1
InChIKeyBICJTFROZRDEPO-CYBMUJFWSA-N
MW311.35 g/mol
LogP0.80
Rot. Bonds2

About ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate

ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate (PubChem CID 95989875) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate
PubChem CID95989875
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate
SMILESCCOC(=O)C1=C(N)N2CCN=C2N2N=Cc3ccccc3[C@H]12
InChIInChI=1S/C16H17N5O2/c1-2-23-15(22)12-13-11-6-4-3-5-10(11)9-19-21(13)16-18-7-8-20(16)14(12)17/h3-6,9,13H,2,7-8,17H2,1H3/t13-/m1/s1
InChIKeyBICJTFROZRDEPO-CYBMUJFWSA-N
XLogP0.80
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate?
The IUPAC name of ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate (CID 95989875) is ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate.
What is the SMILES notation for ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate?
The canonical SMILES for ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate is CCOC(=O)C1=C(N)N2CCN=C2N2N=Cc3ccccc3[C@H]12.
What is the InChIKey of ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate?
The InChIKey is BICJTFROZRDEPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-23-15(22)12-13-11-6-4-3-5-10(11)9-19-21(13)16-18-7-8-20(16)14(12)17/h3-6,9,13H,2,7-8,17H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate?
ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-16-amino-9,10,12,15-tetrazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,8,11,16-hexaene-17-carboxylate is sourced from PubChem (CID 95989875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).