(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C26H27NO6S — CID 139336204

IUPAC(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccsc1)-c1cc(=O)c(C(=O)O)cn1C1[C@@H]2COC1(C)C
InChIInChI=1S/C26H27NO6S/c1-26(2)24-20(13-33-26)17-10-23(32-7-4-6-31-3)16(15-5-8-34-14-15)9-18(17)21-11-22(28)19(25(29)30)12-27(21)24/h5,8-12,14,20,24H,4,6-7,13H2,1-3H3,(H,29,30)/t20-,24?/m1/s1
InChIKeyNRONISDWBDPHJP-CGHJUBPDSA-N
MW481.57 g/mol
LogP4.80
Rot. Bonds7

About (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 139336204) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID139336204
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccsc1)-c1cc(=O)c(C(=O)O)cn1C1[C@@H]2COC1(C)C
InChIInChI=1S/C26H27NO6S/c1-26(2)24-20(13-33-26)17-10-23(32-7-4-6-31-3)16(15-5-8-34-14-15)9-18(17)21-11-22(28)19(25(29)30)12-27(21)24/h5,8-12,14,20,24H,4,6-7,13H2,1-3H3,(H,29,30)/t20-,24?/m1/s1
InChIKeyNRONISDWBDPHJP-CGHJUBPDSA-N
XLogP4.80
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Related Compounds

(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 139328957
(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 130354881
(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
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
(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
(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
(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
(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10,15-dioxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,13,16-tetraene-16-carboxylic acid
CID 142554031
9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296712
1-[(3S)-2,2-dimethyloxolan-3-yl]-6-[5-methoxy-4-(3-methoxypropoxy)-2-methylphenyl]-4-oxopyridine-3-carboxylic acid
CID 166734146
methyl (2R,6R)-10-chloro-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-carboxylate
CID 158007616
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 139336204) is (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COCCCOc1cc2c(cc1-c1ccsc1)-c1cc(=O)c(C(=O)O)cn1C1[C@@H]2COC1(C)C.
What is the InChIKey of (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is NRONISDWBDPHJP-CGHJUBPDSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-26(2)24-20(13-33-26)17-10-23(32-7-4-6-31-3)16(15-5-8-34-14-15)9-18(17)21-11-22(28)19(25(29)30)12-27(21)24/h5,8-12,14,20,24H,4,6-7,13H2,1-3H3,(H,29,30)/t20-,24?/m1/s1.
What are the key properties of (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 481.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 139336204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).