propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate

C27H39N3O5S — CID 176864981

IUPACpropan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C34CCC(C(=O)OC(C)C)(CC3)CO4)n(C)c(=O)c2c1
InChIInChI=1S/C27H39N3O5S/c1-16(2)35-24(32)26-9-11-27(12-10-26,34-15-26)23-28-21-19(18(4)29-36(33)25(5,6)7)13-17(3)14-20(21)22(31)30(23)8/h13-14,16,18,29H,9-12,15H2,1-8H3/t18-,26?,27?,36-/m1/s1
InChIKeyHRMOJPCAFAQWHT-HVYLTMNNSA-N
MW517.69 g/mol
LogP4.09
Rot. Bonds6

About propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate

propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 176864981) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
PubChem CID176864981
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Namepropan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C34CCC(C(=O)OC(C)C)(CC3)CO4)n(C)c(=O)c2c1
InChIInChI=1S/C27H39N3O5S/c1-16(2)35-24(32)26-9-11-27(12-10-26,34-15-26)23-28-21-19(18(4)29-36(33)25(5,6)7)13-17(3)14-20(21)22(31)30(23)8/h13-14,16,18,29H,9-12,15H2,1-8H3/t18-,26?,27?,36-/m1/s1
InChIKeyHRMOJPCAFAQWHT-HVYLTMNNSA-N
XLogP4.09
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate with MolForge

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Related Compounds

(R)-N-[(1R)-1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154855
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154610
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]propane-2-sulfinamide
CID 178071771
(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154802
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxabicyclo[2.2.2]octan-1-yl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864686
8-acetyl-3,6-dimethyl-2-(3-methyloxolan-3-yl)quinazolin-4-one
CID 169154544
methyl 6-chloro-3-[1-[2-(1-methoxycyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate
CID 169155311
(R)-N-[(1R)-1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154740
methyl 6-chloro-3-[1-[2-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]pyridine-2-carboxylate
CID 169155139
(R)-N-[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 170753620
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate (CID 176864981) is propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(C34CCC(C(=O)OC(C)C)(CC3)CO4)n(C)c(=O)c2c1.
What is the InChIKey of propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is HRMOJPCAFAQWHT-HVYLTMNNSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-16(2)35-24(32)26-9-11-27(12-10-26,34-15-26)23-28-21-19(18(4)29-36(33)25(5,6)7)13-17(3)14-20(21)22(31)30(23)8/h13-14,16,18,29H,9-12,15H2,1-8H3/t18-,26?,27?,36-/m1/s1.
What are the key properties of propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate?
propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 517.69 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[8-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-3,6-dimethyl-4-oxoquinazolin-2-yl]-2-oxabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 176864981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).