methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

C21H24N4O5 — CID 135213531

IUPACmethyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)OC
InChIInChI=1S/C21H24N4O5/c1-4-10-30-25-16-11-24(21(25)27)19(20(26)28-3)18-17(16)15(22-23(18)2)13-29-12-14-8-6-5-7-9-14/h4-9,16,19H,1,10-13H2,2-3H3/t16-,19-/m0/s1
InChIKeyXCULQLOQHADUFB-LPHOPBHVSA-N
MW412.45 g/mol
LogP2.26
Rot. Bonds8

About methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate

methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate (PubChem CID 135213531) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
PubChem CID135213531
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
SMILESC=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)OC
InChIInChI=1S/C21H24N4O5/c1-4-10-30-25-16-11-24(21(25)27)19(20(26)28-3)18-17(16)15(22-23(18)2)13-29-12-14-8-6-5-7-9-14/h4-9,16,19H,1,10-13H2,2-3H3/t16-,19-/m0/s1
InChIKeyXCULQLOQHADUFB-LPHOPBHVSA-N
XLogP2.26
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The IUPAC name of methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate (CID 135213531) is methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate.
What is the SMILES notation for methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The canonical SMILES for methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is C=CCON1C(=O)N2C[C@H]1c1c(COCc3ccccc3)nn(C)c1[C@H]2C(=O)OC.
What is the InChIKey of methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
The InChIKey is XCULQLOQHADUFB-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-4-10-30-25-16-11-24(21(25)27)19(20(26)28-3)18-17(16)15(22-23(18)2)13-29-12-14-8-6-5-7-9-14/h4-9,16,19H,1,10-13H2,2-3H3/t16-,19-/m0/s1.
What are the key properties of methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate?
methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S)-5-methyl-9-oxo-3-(phenylmethoxymethyl)-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate is sourced from PubChem (CID 135213531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).