(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

C23H28N2O6 — CID 159794720

IUPAC(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1nc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2CCC1(C)C
InChIInChI=1S/C23H28N2O6/c1-23(2)7-6-13-19-14(10-18(30-4)21(24-19)31-9-5-8-29-3)16-11-17(26)15(22(27)28)12-25(16)20(13)23/h10-13,20H,5-9H2,1-4H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyHXLXYRGAMBSWQI-XCLFUZPHSA-N
MW428.49 g/mol
LogP3.49
Rot. Bonds7

About (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid

(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (PubChem CID 159794720) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
PubChem CID159794720
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1nc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2CCC1(C)C
InChIInChI=1S/C23H28N2O6/c1-23(2)7-6-13-19-14(10-18(30-4)21(24-19)31-9-5-8-29-3)16-11-17(26)15(22(27)28)12-25(16)20(13)23/h10-13,20H,5-9H2,1-4H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyHXLXYRGAMBSWQI-XCLFUZPHSA-N
XLogP3.49
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-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
(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
(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
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
(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
(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
(2S,6R)-10-methoxy-3,3-dimethyl-15-oxo-9-(2,2,2-trifluoroethoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538051
(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159037341
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid (CID 159794720) is (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is COCCCOc1nc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2CCC1(C)C.
What is the InChIKey of (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
The InChIKey is HXLXYRGAMBSWQI-XCLFUZPHSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-23(2)7-6-13-19-14(10-18(30-4)21(24-19)31-9-5-8-29-3)16-11-17(26)15(22(27)28)12-25(16)20(13)23/h10-13,20H,5-9H2,1-4H3,(H,27,28)/t13-,20+/m1/s1.
What are the key properties of (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid?
(2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,8-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 159794720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).