methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

C21H23N5O4 — CID 153387250

IUPACmethyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESC=CC[C@H]1COc2cc(C(=O)OC)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C21H23N5O4/c1-5-7-14-11-30-17-10-13(20(28)29-4)9-15-18(17)26(14)21(22-15)23-19(27)16-8-12(3)24-25(16)6-2/h5,8-10,14H,1,6-7,11H2,2-4H3,(H,22,23,27)/t14-/m0/s1
InChIKeyKXHNUPNKVOKKGJ-AWEZNQCLSA-N
MW409.45 g/mol
LogP3.11
Rot. Bonds6

About methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate

methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (PubChem CID 153387250) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
PubChem CID153387250
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
SMILESC=CC[C@H]1COc2cc(C(=O)OC)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C21H23N5O4/c1-5-7-14-11-30-17-10-13(20(28)29-4)9-15-18(17)26(14)21(22-15)23-19(27)16-8-12(3)24-25(16)6-2/h5,8-10,14H,1,6-7,11H2,2-4H3,(H,22,23,27)/t14-/m0/s1
InChIKeyKXHNUPNKVOKKGJ-AWEZNQCLSA-N
XLogP3.11
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate with MolForge

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Related Compounds

(11S)-2-[(5-methyl-2-propylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 148687643
(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
CID 162784577
(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 166765444
(11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146435718
13-[4-[6-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-13-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-6-carboxamide
CID 163686898
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 147369065
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416368
(11S)-11-[3-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146435681
(11R)-2-(methylamino)-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 153387221
(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid;sulfane
CID 163528544
(11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 171717189
(11S)-11-[2-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]ethyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 171717146

Frequently Asked Questions

What is the IUPAC name of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate (CID 153387250) is methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is C=CC[C@H]1COc2cc(C(=O)OC)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.
What is the InChIKey of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
The InChIKey is KXHNUPNKVOKKGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-5-7-14-11-30-17-10-13(20(28)29-4)9-15-18(17)26(14)21(22-15)23-19(27)16-8-12(3)24-25(16)6-2/h5,8-10,14H,1,6-7,11H2,2-4H3,(H,22,23,27)/t14-/m0/s1.
What are the key properties of methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate?
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 153387250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).