dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate

C18H27N3O5 — CID 172595135

IUPACdimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OC)N1CCOCCNCc2cccc(n2)C1
InChIInChI=1S/C18H27N3O5/c1-24-17(22)7-6-16(18(23)25-2)21-9-11-26-10-8-19-12-14-4-3-5-15(13-21)20-14/h3-5,16,19H,6-13H2,1-2H3/t16-/m1/s1
InChIKeyBRNRTJBWJYKFQW-MRXNPFEDSA-N
MW365.43 g/mol
LogP0.50
Rot. Bonds5

About dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate

dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate (PubChem CID 172595135) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
PubChem CID172595135
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namedimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate
SMILESCOC(=O)CC[C@H](C(=O)OC)N1CCOCCNCc2cccc(n2)C1
InChIInChI=1S/C18H27N3O5/c1-24-17(22)7-6-16(18(23)25-2)21-9-11-26-10-8-19-12-14-4-3-5-15(13-21)20-14/h3-5,16,19H,6-13H2,1-2H3/t16-/m1/s1
InChIKeyBRNRTJBWJYKFQW-MRXNPFEDSA-N
XLogP0.50
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate?
The IUPAC name of dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate (CID 172595135) is dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate?
The canonical SMILES for dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate is COC(=O)CC[C@H](C(=O)OC)N1CCOCCNCc2cccc(n2)C1.
What is the InChIKey of dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate?
The InChIKey is BRNRTJBWJYKFQW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-24-17(22)7-6-16(18(23)25-2)21-9-11-26-10-8-19-12-14-4-3-5-15(13-21)20-14/h3-5,16,19H,6-13H2,1-2H3/t16-/m1/s1.
What are the key properties of dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate?
dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate has a molecular weight of 365.43 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)pentanedioate is sourced from PubChem (CID 172595135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).