(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

C21H25ClN2O6 — CID 139462193

IUPAC(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C21H25ClN2O6/c1-21(2,3)17-11-30-15-9-16(29-7-5-6-28-4)19(22)23-18(15)13-8-14(25)12(20(26)27)10-24(13)17/h8-10,17H,5-7,11H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyXHTNQWAYHHONSF-KRWDZBQOSA-N
MW436.89 g/mol
LogP3.66
Rot. Bonds6

About (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid

(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (PubChem CID 139462193) has the molecular formula C21H25ClN2O6 and a molecular weight of 436.89 g/mol. Its IUPAC name is (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.

Molecular Properties

Compound Name(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
PubChem CID139462193
Molecular FormulaC21H25ClN2O6
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C21H25ClN2O6/c1-21(2,3)17-11-30-15-9-16(29-7-5-6-28-4)19(22)23-18(15)13-8-14(25)12(20(26)27)10-24(13)17/h8-10,17H,5-7,11H2,1-4H3,(H,26,27)/t17-/m0/s1
InChIKeyXHTNQWAYHHONSF-KRWDZBQOSA-N
XLogP3.66
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The IUPAC name of (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid (CID 139462193) is (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid.
What is the SMILES notation for (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The canonical SMILES for (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is COCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2.
What is the InChIKey of (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
The InChIKey is XHTNQWAYHHONSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClN2O6/c1-21(2,3)17-11-30-15-9-16(29-7-5-6-28-4)19(22)23-18(15)13-8-14(25)12(20(26)27)10-24(13)17/h8-10,17H,5-7,11H2,1-4H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid?
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid has a molecular weight of 436.89 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid is sourced from PubChem (CID 139462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).