[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium

C21H23N2O3+ — CID 163989771

IUPAC[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium
SMILESC#[N+][C@@]12C[C@@H]3O[C@@]34C(=O)C(C(C)C)=CC=C4[C@@]1(C)CCC1=C2CNC1=O
InChIInChI=1S/C21H22N2O3/c1-11(2)12-5-6-15-19(3)8-7-13-14(10-23-18(13)25)20(19,22-4)9-16-21(15,26-16)17(12)24/h4-6,11,16H,7-10H2,1-3H3/p+1/t16-,19+,20+,21+/m0/s1
InChIKeyGONSAQOONAVQQO-LLUDDFSJSA-O
MW351.43 g/mol
LogP2.55
Rot. Bonds1

About [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium

[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium (PubChem CID 163989771) has the molecular formula C21H23N2O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium
PubChem CID163989771
Molecular FormulaC21H23N2O3+
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium
SMILESC#[N+][C@@]12C[C@@H]3O[C@@]34C(=O)C(C(C)C)=CC=C4[C@@]1(C)CCC1=C2CNC1=O
InChIInChI=1S/C21H22N2O3/c1-11(2)12-5-6-15-19(3)8-7-13-14(10-23-18(13)25)20(19,22-4)9-16-21(15,26-16)17(12)24/h4-6,11,16H,7-10H2,1-3H3/p+1/t16-,19+,20+,21+/m0/s1
InChIKeyGONSAQOONAVQQO-LLUDDFSJSA-O
XLogP2.55
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium with MolForge

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Related Compounds

1-methyl-5-propan-2-yl-8,14-dioxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-triene-6,15-dione
CID 85289916
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(1S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-one
CID 177463529
(1R,2S,5R,9R,10E,12R)-9-hydroxy-5,9-dimethyl-12-propan-2-yl-13,17-dioxatricyclo[10.2.2.12,5]heptadec-10-ene-6,14-dione
CID 163133590
(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one
CID 101347729
ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one
CID 162282637
3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163026270
3-methyl-1-(3-methyloxolan-3-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 113482349
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
4a,5-dimethyl-1-(methylamino)-3-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
CID 91375894
4-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 72814695

Frequently Asked Questions

What is the IUPAC name of [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium?
The IUPAC name of [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium (CID 163989771) is [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium.
What is the SMILES notation for [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium?
The canonical SMILES for [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium is C#[N+][C@@]12C[C@@H]3O[C@@]34C(=O)C(C(C)C)=CC=C4[C@@]1(C)CCC1=C2CNC1=O.
What is the InChIKey of [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium?
The InChIKey is GONSAQOONAVQQO-LLUDDFSJSA-O. The full InChI is InChI=1S/C21H22N2O3/c1-11(2)12-5-6-15-19(3)8-7-13-14(10-23-18(13)25)20(19,22-4)9-16-21(15,26-16)17(12)24/h4-6,11,16H,7-10H2,1-3H3/p+1/t16-,19+,20+,21+/m0/s1.
What are the key properties of [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium?
[(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium has a molecular weight of 351.43 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,9S,11S)-1-methyl-6,15-dioxo-5-propan-2-yl-8-oxa-14-azapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-2,4,12(16)-trien-11-yl]-methylidyneazanium is sourced from PubChem (CID 163989771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).