(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

C14H16N4O2 — CID 153387221

IUPAC(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
SMILESC=CC[C@@H]1COc2cc(C(N)=O)cc3nc(NC)n1c23
InChIInChI=1S/C14H16N4O2/c1-3-4-9-7-20-11-6-8(13(15)19)5-10-12(11)18(9)14(16-2)17-10/h3,5-6,9H,1,4,7H2,2H3,(H2,15,19)(H,16,17)/t9-/m1/s1
InChIKeyXQZFVUKZAIESBN-SECBINFHSA-N
MW272.31 g/mol
LogP1.69
Rot. Bonds4

About (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

(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 (PubChem CID 153387221) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153387221
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(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
SMILESC=CC[C@@H]1COc2cc(C(N)=O)cc3nc(NC)n1c23
InChIInChI=1S/C14H16N4O2/c1-3-4-9-7-20-11-6-8(13(15)19)5-10-12(11)18(9)14(16-2)17-10/h3,5-6,9H,1,4,7H2,2H3,(H2,15,19)(H,16,17)/t9-/m1/s1
InChIKeyXQZFVUKZAIESBN-SECBINFHSA-N
XLogP1.69
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminoethyl)-N-methyl-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-amine;formaldehyde
CID 153387213
(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)-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
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
(11S)-11-(3-aminopropyl)-2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416179
(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 153387263
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)-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-[(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)-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-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 171717190
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416367

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H]1COc2cc(C(N)=O)cc3nc(NC)n1c23.
What is the InChIKey of (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?
The InChIKey is XQZFVUKZAIESBN-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-4-9-7-20-11-6-8(13(15)19)5-10-12(11)18(9)14(16-2)17-10/h3,5-6,9H,1,4,7H2,2H3,(H2,15,19)(H,16,17)/t9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 272.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153387221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).