(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

C22H31N3O2S — CID 177369948

IUPAC(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
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc3n(c(=O)c2c1)CCC31CCCC1
InChIInChI=1S/C22H31N3O2S/c1-14-12-16(15(2)24-28(27)21(3,4)5)18-17(13-14)19(26)25-11-10-22(20(25)23-18)8-6-7-9-22/h12-13,15,24H,6-11H2,1-5H3/t15-,28-/m1/s1
InChIKeyCPYLKFHPKPOAGY-WQIZZMQYSA-N
MW401.58 g/mol
LogP4.03
Rot. Bonds3

About (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

(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 (PubChem CID 177369948) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177369948
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(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
SMILESCc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc3n(c(=O)c2c1)CCC31CCCC1
InChIInChI=1S/C22H31N3O2S/c1-14-12-16(15(2)24-28(27)21(3,4)5)18-17(13-14)19(26)25-11-10-22(20(25)23-18)8-6-7-9-22/h12-13,15,24H,6-11H2,1-5H3/t15-,28-/m1/s1
InChIKeyCPYLKFHPKPOAGY-WQIZZMQYSA-N
XLogP4.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154855
(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
CID 171839328
4-[[(1R)-1-[(3R)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]thiophene-3-carboxylic acid
CID 171839321
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
4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
(R)-N-[(1R)-1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154610
(R)-N-[(1R)-1-[2-(6-iodo-3-pyridinyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 169154802
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
(R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide
CID 177369933
1',1'-difluoro-7-methyl-5-[(1R)-1-[2-(2H-tetrazol-5-yl)anilino]ethyl]spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-cyclobutane]-9-one
CID 171839437

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc3n(c(=O)c2c1)CCC31CCCC1.
What is the InChIKey of (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?
The InChIKey is CPYLKFHPKPOAGY-WQIZZMQYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-14-12-16(15(2)24-28(27)21(3,4)5)18-17(13-14)19(26)25-11-10-22(20(25)23-18)8-6-7-9-22/h12-13,15,24H,6-11H2,1-5H3/t15-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.58 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).