6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide

C19H26N6O3 — CID 169417722

IUPAC6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3cncc(C(N)=O)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H26N6O3/c1-11(26)22-7-16-13-5-12(15-3-2-4-18(27)25(15)16)9-24(10-13)17-8-21-6-14(23-17)19(20)28/h6,8,12-13,15-16H,2-5,7,9-10H2,1H3,(H2,20,28)(H,22,26)/t12-,13+,15+,16+/m1/s1
InChIKeyJJLUSZABDMXOTH-VRKREXBASA-N
MW386.46 g/mol
LogP-0.08
Rot. Bonds4

About 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide

6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide (PubChem CID 169417722) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
PubChem CID169417722
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3cncc(C(N)=O)n3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C19H26N6O3/c1-11(26)22-7-16-13-5-12(15-3-2-4-18(27)25(15)16)9-24(10-13)17-8-21-6-14(23-17)19(20)28/h6,8,12-13,15-16H,2-5,7,9-10H2,1H3,(H2,20,28)(H,22,26)/t12-,13+,15+,16+/m1/s1
InChIKeyJJLUSZABDMXOTH-VRKREXBASA-N
XLogP-0.08
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide (CID 169417722) is 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3cncc(C(N)=O)n3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide?
The InChIKey is JJLUSZABDMXOTH-VRKREXBASA-N. The full InChI is InChI=1S/C19H26N6O3/c1-11(26)22-7-16-13-5-12(15-3-2-4-18(27)25(15)16)9-24(10-13)17-8-21-6-14(23-17)19(20)28/h6,8,12-13,15-16H,2-5,7,9-10H2,1H3,(H2,20,28)(H,22,26)/t12-,13+,15+,16+/m1/s1.
What are the key properties of 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide?
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide has a molecular weight of 386.46 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 169417722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).