(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid

C25H32N2O6 — CID 146175313

IUPAC(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N1[C@H]2CCCCC1(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2)9-6-5-8-19-16-13-23(33-11-7-10-31-3)22(32-4)12-17(16)20-14-21(28)18(24(29)30)15-26(20)27(19)25/h12-15,19H,5-11H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyMXHVDLSUHWYVAV-IBGZPJMESA-N
MW456.54 g/mol
LogP3.98
Rot. Bonds7

About (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid

(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid (PubChem CID 146175313) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
PubChem CID146175313
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N1[C@H]2CCCCC1(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2)9-6-5-8-19-16-13-23(33-11-7-10-31-3)22(32-4)12-17(16)20-14-21(28)18(24(29)30)15-26(20)27(19)25/h12-15,19H,5-11H2,1-4H3,(H,29,30)/t19-/m0/s1
InChIKeyMXHVDLSUHWYVAV-IBGZPJMESA-N
XLogP3.98
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(6R)-9-(3-ethoxypropoxy)-10-methoxy-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 135296958
9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 146175346
(6S)-9-(3-methoxypropoxy)-3,3-dimethyl-10-[(2-methylpropan-2-yl)oxy]-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296813
9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135315961
(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-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 135296991
(5R)-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid;9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-14-oxo-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylic acid
CID 161221735
9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-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 135296994
(6R)-10-(methoxymethyl)-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 135296847
(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296988
10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296998

Frequently Asked Questions

What is the IUPAC name of (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid?
The IUPAC name of (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid (CID 146175313) is (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid.
What is the SMILES notation for (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid?
The canonical SMILES for (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N1[C@H]2CCCCC1(C)C.
What is the InChIKey of (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid?
The InChIKey is MXHVDLSUHWYVAV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2)9-6-5-8-19-16-13-23(33-11-7-10-31-3)22(32-4)12-17(16)20-14-21(28)18(24(29)30)15-26(20)27(19)25/h12-15,19H,5-11H2,1-4H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid?
(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 146175313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).