ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

C18H25N3O2 — CID 21302621

IUPACethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CC
InChIInChI=1S/C18H25N3O2/c1-3-19-10-11-21-15-8-9-20(18(22)23-4-2)12-14(15)13-6-5-7-16(19)17(13)21/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQUBGOOMXUGKYDY-GJZGRUSLSA-N
MW315.42 g/mol
LogP2.66
Rot. Bonds2

About ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate

ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (PubChem CID 21302621) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
PubChem CID21302621
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
SMILESCCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CC
InChIInChI=1S/C18H25N3O2/c1-3-19-10-11-21-15-8-9-20(18(22)23-4-2)12-14(15)13-6-5-7-16(19)17(13)21/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQUBGOOMXUGKYDY-GJZGRUSLSA-N
XLogP2.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The IUPAC name of ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate (CID 21302621) is ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate.
What is the SMILES notation for ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The canonical SMILES for ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is CCOC(=O)N1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3CC.
What is the InChIKey of ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
The InChIKey is QUBGOOMXUGKYDY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-19-10-11-21-15-8-9-20(18(22)23-4-2)12-14(15)13-6-5-7-16(19)17(13)21/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate?
ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate is sourced from PubChem (CID 21302621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).