methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate

C20H23NO5 — CID 11089613

IUPACmethyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C20H23NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-15,19H,2-5,7,9-10H2,1H3/t12-,14+,15+,19+/m1/s1
InChIKeyXFQKRDXWXQKAMB-MOMAJJCNSA-N
MW357.41 g/mol
LogP2.10
Rot. Bonds1

About methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate

methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate (PubChem CID 11089613) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
PubChem CID11089613
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C20H23NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-15,19H,2-5,7,9-10H2,1H3/t12-,14+,15+,19+/m1/s1
InChIKeyXFQKRDXWXQKAMB-MOMAJJCNSA-N
XLogP2.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate with MolForge

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Related Compounds

methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
CID 10451076
N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164219
bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene);sulfuric acid
CID 173361555
5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-trien-19-yl-(4-methylpiperazin-1-yl)methanone
CID 22164213
N-phenyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxamide
CID 22164259
2-[(E)-2-methoxyprop-1-enyl]-3-methyl-4,6,7,12b-tetrahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizine
CID 71110300
(1R,15R,20S)-N,N-dimethyl-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-sulfonamide;hydrochloride
CID 67871605
2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-amine
CID 20559728
2,3-dihydroxybutanedioate;bis((1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene)
CID 67871320
(1S,15R,20S)-19-methylsulfonyl-5,7-dioxa-13-aza-19-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene nitrate
CID 67870623
methyl 2-(azanylidyne(114C)methyl)-2-[(2S,3S,12bS)-3-(2-cyanoethyl)-2,3,4,6,7,12b-hexahydro-1H-[1,3]benzodioxolo[6,5-a]quinolizin-2-yl]acetate
CID 10068534
2,3,9-trimethoxy-5,6,8,8a,9,11,12,12a,13,13a-decahydroisoquinolino[2,1-b]isoquinolin-10-one
CID 162818982

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The IUPAC name of methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate (CID 11089613) is methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate.
What is the SMILES notation for methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The canonical SMILES for methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The InChIKey is XFQKRDXWXQKAMB-MOMAJJCNSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-15,19H,2-5,7,9-10H2,1H3/t12-,14+,15+,19+/m1/s1.
What are the key properties of methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,19S,20S)-18-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate is sourced from PubChem (CID 11089613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).