(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid

C22H23ClN2O6 — CID 135296974

IUPAC(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC12COC2
InChIInChI=1S/C22H23ClN2O6/c1-29-5-2-6-31-20-8-14-13(7-16(20)23)18-9-19(26)15(21(27)28)10-24(18)25-17(14)3-4-22(25)11-30-12-22/h7-10,17H,2-6,11-12H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyCFPYAWZNUNKZLM-QGZVFWFLSA-N
MW446.89 g/mol
LogP2.84
Rot. Bonds6

About (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid

(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid (PubChem CID 135296974) has the molecular formula C22H23ClN2O6 and a molecular weight of 446.89 g/mol. Its IUPAC name is (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid.

Molecular Properties

Compound Name(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
PubChem CID135296974
Molecular FormulaC22H23ClN2O6
Molecular Weight446.89 g/mol
Exact Mass446.12
IUPAC Name(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC12COC2
InChIInChI=1S/C22H23ClN2O6/c1-29-5-2-6-31-20-8-14-13(7-16(20)23)18-9-19(26)15(21(27)28)10-24(18)25-17(14)3-4-22(25)11-30-12-22/h7-10,17H,2-6,11-12H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyCFPYAWZNUNKZLM-QGZVFWFLSA-N
XLogP2.84
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 52.84
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

(6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid
CID 135297082
(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
(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
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
(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
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
(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
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
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
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
(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
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556

Frequently Asked Questions

What is the IUPAC name of (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid?
The IUPAC name of (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid (CID 135296974) is (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid.
What is the SMILES notation for (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid?
The canonical SMILES for (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC12COC2.
What is the InChIKey of (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid?
The InChIKey is CFPYAWZNUNKZLM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23ClN2O6/c1-29-5-2-6-31-20-8-14-13(7-16(20)23)18-9-19(26)15(21(27)28)10-24(18)25-17(14)3-4-22(25)11-30-12-22/h7-10,17H,2-6,11-12H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid?
(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid has a molecular weight of 446.89 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid is sourced from PubChem (CID 135296974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).