(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H30N4O4 — CID 175642165

IUPAC(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN(C)Cc3c(C)noc3C)c(=O)n1C2
InChIInChI=1S/C22H30N4O4/c1-14-19(15(2)30-23-14)12-24(3)10-17-5-6-20-18-7-16(9-26(20)22(17)28)8-25(11-18)21(27)13-29-4/h5-6,16,18H,7-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyVIQHPODPGNBJNH-FUHWJXTLSA-N
MW414.51 g/mol
LogP1.68
Rot. Bonds6

About (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175642165) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175642165
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN(C)Cc3c(C)noc3C)c(=O)n1C2
InChIInChI=1S/C22H30N4O4/c1-14-19(15(2)30-23-14)12-24(3)10-17-5-6-20-18-7-16(9-26(20)22(17)28)8-25(11-18)21(27)13-29-4/h5-6,16,18H,7-13H2,1-4H3/t16-,18+/m0/s1
InChIKeyVIQHPODPGNBJNH-FUHWJXTLSA-N
XLogP1.68
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-(2-hydroxyacetyl)-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504694
(1S,9S)-11-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639917
(1R,9S)-11-(cyclopent-3-ene-1-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644486
(1R,9S)-11-(furan-3-carbonyl)-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641711
(1R,9S)-11-(cyclopentylmethyl)-5-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176506816
methyl 2-[[(1R,9S)-11-[(1R,3S)-3-aminocyclopentanecarbonyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl-methylamino]acetate
CID 175642651
2-[(1R,9S)-5-[[furan-3-ylmethyl(methyl)amino]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 175643582
2-[2-[(1R,9S)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid
CID 11885128
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645800
(1R,9S)-11-[3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939380
5-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-5-oxopentanoic acid
CID 73133746
(1R,9S)-5-(benzylamino)-11-(3-methoxypropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7142845

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175642165) is (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN(C)Cc3c(C)noc3C)c(=O)n1C2.
What is the InChIKey of (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VIQHPODPGNBJNH-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-14-19(15(2)30-23-14)12-24(3)10-17-5-6-20-18-7-16(9-26(20)22(17)28)8-25(11-18)21(27)13-29-4/h5-6,16,18H,7-13H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.51 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175642165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).