(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid

C22H25NO7 — CID 126509651

IUPAC(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H]1CCOC[C@@H]21
InChIInChI=1S/C22H25NO7/c1-27-5-3-6-30-21-8-13-14(9-20(21)28-2)18-10-19(24)15(22(25)26)11-23(18)17-4-7-29-12-16(13)17/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyICIYOKNCHIZXIR-DLBZAZTESA-N
MW415.44 g/mol
LogP2.70
Rot. Bonds7

About (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid

(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid (PubChem CID 126509651) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid.

Molecular Properties

Compound Name(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
PubChem CID126509651
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H]1CCOC[C@@H]21
InChIInChI=1S/C22H25NO7/c1-27-5-3-6-30-21-8-13-14(9-20(21)28-2)18-10-19(24)15(22(25)26)11-23(18)17-4-7-29-12-16(13)17/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyICIYOKNCHIZXIR-DLBZAZTESA-N
XLogP2.70
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid with MolForge

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Related Compounds

(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
CID 166734146
(2S,6S)-16-acetyl-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one
CID 130354822
(2S,5R)-15-acetyl-9-methoxy-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one
CID 130354817
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
CID 134493518
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
(1S)-10-ethyl-11-(3-methoxypropoxy)-N,5-dioxo-2-azatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8(13),9,11-pentaene-4-carboxamide
CID 163904315
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The IUPAC name of (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid (CID 126509651) is (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid.
What is the SMILES notation for (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The canonical SMILES for (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H]1CCOC[C@@H]21.
What is the InChIKey of (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The InChIKey is ICIYOKNCHIZXIR-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25NO7/c1-27-5-3-6-30-21-8-13-14(9-20(21)28-2)18-10-19(24)15(22(25)26)11-23(18)17-4-7-29-12-16(13)17/h8-11,16-17H,3-7,12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
(2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-11-methoxy-10-(3-methoxypropoxy)-16-oxo-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid is sourced from PubChem (CID 126509651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).