[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate

C23H28N2O5 — CID 59091382

IUPAC[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate
SMILESCOC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)C1C(C)N1C)OCO4
InChIInChI=1S/C23H28N2O5/c1-13-20(24(13)2)22(26)30-21-18(27-3)11-23-6-4-7-25(23)8-5-14-9-16-17(29-12-28-16)10-15(14)19(21)23/h9-11,13,19-21H,4-8,12H2,1-3H3/t13?,19-,20?,21?,23+,24?/m1/s1
InChIKeyQOPIEDZQKMJHAY-JAAZANRVSA-N
MW412.49 g/mol
LogP2.05
Rot. Bonds3

About [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate

[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate (PubChem CID 59091382) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate
PubChem CID59091382
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate
SMILESCOC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)C1C(C)N1C)OCO4
InChIInChI=1S/C23H28N2O5/c1-13-20(24(13)2)22(26)30-21-18(27-3)11-23-6-4-7-25(23)8-5-14-9-16-17(29-12-28-16)10-15(14)19(21)23/h9-11,13,19-21H,4-8,12H2,1-3H3/t13?,19-,20?,21?,23+,24?/m1/s1
InChIKeyQOPIEDZQKMJHAY-JAAZANRVSA-N
XLogP2.05
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-hydroxypropanoate
CID 172915066
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-oxooxetane-2-carboxylate
CID 140563491
1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
CID 90674459
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-methyl-4-oxooxetane-2-carboxylate
CID 44547096
[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
1-O-[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-(2-methylpropyl) (2R)-2-hydroxybutanedioate
CID 71163479
1-O-[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-propan-2-yloxybutanedioate
CID 71224961
(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 95566366
[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2-ethyl-2-hydroxypentanoate
CID 162697131
1-O-[(2S,3S,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 162889265
2,3-dihydroxybutanedioic acid;(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 118470730
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-propylbutanedioate
CID 24879497

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate?
The IUPAC name of [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate (CID 59091382) is [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate.
What is the SMILES notation for [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate?
The canonical SMILES for [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate is COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)C1C(C)N1C)OCO4.
What is the InChIKey of [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate?
The InChIKey is QOPIEDZQKMJHAY-JAAZANRVSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-13-20(24(13)2)22(26)30-21-18(27-3)11-23-6-4-7-25(23)8-5-14-9-16-17(29-12-28-16)10-15(14)19(21)23/h9-11,13,19-21H,4-8,12H2,1-3H3/t13?,19-,20?,21?,23+,24?/m1/s1.
What are the key properties of [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate?
[(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 1,3-dimethylaziridine-2-carboxylate is sourced from PubChem (CID 59091382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).