ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate

C19H24N2O2 — CID 174266114

IUPACethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC31CC1
InChIInChI=1S/C19H24N2O2/c1-2-23-18(22)20-10-6-16-14(12-20)13-4-3-5-15-17(13)21(16)11-9-19(15)7-8-19/h3-5,14,16H,2,6-12H2,1H3
InChIKeyPDAZGKAJAHKWQL-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.26
Rot. Bonds1

About ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate

ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate (PubChem CID 174266114) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate.

Molecular Properties

Compound Nameethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
PubChem CID174266114
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC31CC1
InChIInChI=1S/C19H24N2O2/c1-2-23-18(22)20-10-6-16-14(12-20)13-4-3-5-15-17(13)21(16)11-9-19(15)7-8-19/h3-5,14,16H,2,6-12H2,1H3
InChIKeyPDAZGKAJAHKWQL-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate?
The IUPAC name of ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate (CID 174266114) is ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate.
What is the SMILES notation for ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate?
The canonical SMILES for ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate is CCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC31CC1.
What is the InChIKey of ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate?
The InChIKey is PDAZGKAJAHKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-23-18(22)20-10-6-16-14(12-20)13-4-3-5-15-17(13)21(16)11-9-19(15)7-8-19/h3-5,14,16H,2,6-12H2,1H3.
What are the key properties of ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate?
ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate is sourced from PubChem (CID 174266114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).