(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

C16H29N5O3 — CID 44506095

IUPAC(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESCNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyFOLOUAULJSJVDY-NFAWXSAZSA-N
MW339.44 g/mol
LogP0.02
Rot. Bonds4

About (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (PubChem CID 44506095) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.

Molecular Properties

Compound Name(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
PubChem CID44506095
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
SMILESCNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyFOLOUAULJSJVDY-NFAWXSAZSA-N
XLogP0.02
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The IUPAC name of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one (CID 44506095) is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one.
What is the SMILES notation for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The canonical SMILES for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C.
What is the InChIKey of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
The InChIKey is FOLOUAULJSJVDY-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one?
(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one has a molecular weight of 339.44 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one is sourced from PubChem (CID 44506095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).