(10R)-10-tert-butyl-4-cyclopropyl-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

C24H30N2O6 — CID 139462243

IUPAC(10R)-10-tert-butyl-4-cyclopropyl-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(nc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C24H30N2O6/c1-24(2,3)20-13-32-19-11-18(31-9-5-8-30-4)21(14-6-7-14)25-22(19)16-10-17(27)15(23(28)29)12-26(16)20/h10-12,14,20H,5-9,13H2,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyXQWNQYVJBDDMIJ-FQEVSTJZSA-N
MW442.51 g/mol
LogP3.88
Rot. Bonds7

About (10R)-10-tert-butyl-4-cyclopropyl-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-cyclopropyl-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 139462243) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (10R)-10-tert-butyl-4-cyclopropyl-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-cyclopropyl-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 CID139462243
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(10R)-10-tert-butyl-4-cyclopropyl-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(nc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIInChI=1S/C24H30N2O6/c1-24(2,3)20-13-32-19-11-18(31-9-5-8-30-4)21(14-6-7-14)25-22(19)16-10-17(27)15(23(28)29)12-26(16)20/h10-12,14,20H,5-9,13H2,1-4H3,(H,28,29)/t20-/m0/s1
InChIKeyXQWNQYVJBDDMIJ-FQEVSTJZSA-N
XLogP3.88
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10R)-10-tert-butyl-4-cyclopropyl-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 with MolForge

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Related Compounds

(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
6-tert-butyl-2-cyclopropyl-11-hydroxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 155045543
11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 139462444
(6S)-6-tert-butyl-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328683
4-cyclopropyl-5-(2-methylpropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid;propane
CID 142344107
6-tert-butyl-9-(3-methoxypropoxy)-10-(1,3-oxazol-5-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328667
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
(6S)-6-tert-butyl-10-(3,4-dihydro-2H-pyran-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328871
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162

Frequently Asked Questions

What is the IUPAC name of (10R)-10-tert-butyl-4-cyclopropyl-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-cyclopropyl-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 139462243) is (10R)-10-tert-butyl-4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(nc1C1CC1)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2.
What is the InChIKey of (10R)-10-tert-butyl-4-cyclopropyl-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 XQWNQYVJBDDMIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-24(2,3)20-13-32-19-11-18(31-9-5-8-30-4)21(14-6-7-14)25-22(19)16-10-17(27)15(23(28)29)12-26(16)20/h10-12,14,20H,5-9,13H2,1-4H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (10R)-10-tert-butyl-4-cyclopropyl-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-cyclopropyl-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 442.51 g/mol, XLogP of 3.88, 7 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-cyclopropyl-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 139462243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).