2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid

C22H23NO6 — CID 166057029

IUPAC2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
SMILESCOc1cc2c(cc1OCC(=O)O)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21
InChIInChI=1S/C22H23NO6/c1-26-19-10-15-14(9-20(19)29-12-21(24)25)4-5-23-11-16-13(8-17(15)23)2-3-18-22(16)28-7-6-27-18/h2-3,9-10,17H,4-8,11-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyLADOORFNPBMCPO-QGZVFWFLSA-N
MW397.43 g/mol
LogP2.59
Rot. Bonds4

About 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid

2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid (PubChem CID 166057029) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
PubChem CID166057029
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
SMILESCOc1cc2c(cc1OCC(=O)O)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21
InChIInChI=1S/C22H23NO6/c1-26-19-10-15-14(9-20(19)29-12-21(24)25)4-5-23-11-16-13(8-17(15)23)2-3-18-22(16)28-7-6-27-18/h2-3,9-10,17H,4-8,11-12H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyLADOORFNPBMCPO-QGZVFWFLSA-N
XLogP2.59
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid with MolForge

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Related Compounds

sodium;2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetic acid;ethyl 2-[[(13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl]oxy]acetate;hydroxide
CID 157417716
[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 166057031
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
(19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaen-20-yl) 3-fluorobenzenesulfinate
CID 145042644
20-(3-fluorophenyl)sulfanyloxy-19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaene
CID 145042653
3,9-dimethoxy-2,10-bis(phenylmethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 14011128
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 71109798
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) cyclohexanecarboxylate
CID 164619697
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940

Frequently Asked Questions

What is the IUPAC name of 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid?
The IUPAC name of 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid (CID 166057029) is 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid is COc1cc2c(cc1OCC(=O)O)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21.
What is the InChIKey of 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid?
The InChIKey is LADOORFNPBMCPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-19-10-15-14(9-20(19)29-12-21(24)25)4-5-23-11-16-13(8-17(15)23)2-3-18-22(16)28-7-6-27-18/h2-3,9-10,17H,4-8,11-12H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid?
2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid has a molecular weight of 397.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid is sourced from PubChem (CID 166057029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).