methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C23H28N6O6 — CID 121351725

IUPACmethyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1
InChIInChI=1S/C23H28N6O6/c1-23(2)34-13-15(35-23)12-33-19-10-24-18(9-25-19)27-22(31)29-14-5-4-8-28(11-14)17-7-6-16(21(30)32-3)26-20(17)29/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,27,31)/t14-,15?/m0/s1
InChIKeyITVRNRPYKXDWPZ-MLCCFXAWSA-N
MW484.51 g/mol
LogP2.21
Rot. Bonds5

About methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 121351725) has the molecular formula C23H28N6O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
PubChem CID121351725
Molecular FormulaC23H28N6O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Namemethyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1
InChIInChI=1S/C23H28N6O6/c1-23(2)34-13-15(35-23)12-33-19-10-24-18(9-25-19)27-22(31)29-14-5-4-8-28(11-14)17-7-6-16(21(30)32-3)26-20(17)29/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,27,31)/t14-,15?/m0/s1
InChIKeyITVRNRPYKXDWPZ-MLCCFXAWSA-N
XLogP2.21
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 121351725) is methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1cnc(OCC3COC(C)(C)O3)cn1)[C@H]1CCCN2C1.
What is the InChIKey of methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
The InChIKey is ITVRNRPYKXDWPZ-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H28N6O6/c1-23(2)34-13-15(35-23)12-33-19-10-24-18(9-25-19)27-22(31)29-14-5-4-8-28(11-14)17-7-6-16(21(30)32-3)26-20(17)29/h6-7,9-10,14-15H,4-5,8,11-13H2,1-3H3,(H,24,27,31)/t14-,15?/m0/s1.
What are the key properties of methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?
methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-8-[[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121351725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).