6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid

C28H37N5O6 — CID 170029713

IUPAC6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid
SMILESC[C@H](Oc1cc(C(=O)O)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CC(C2COCCN2)CN1C
InChIInChI=1S/C28H37N5O6/c1-16(21-12-17(14-33(21)2)20-15-37-11-10-29-20)38-23-13-19(27(35)36)30-26(31-23)24-18-6-5-9-28(25(18)39-32-24)8-4-3-7-22(28)34/h13,16-17,20-21,29H,3-12,14-15H2,1-2H3,(H,35,36)/t16-,17?,20?,21-,28+/m0/s1
InChIKeyBUAUXLCQUCDSCT-SUJIZZHSSA-N
MW539.63 g/mol
LogP2.62
Rot. Bonds6

About 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid

6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid (PubChem CID 170029713) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid
PubChem CID170029713
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid
SMILESC[C@H](Oc1cc(C(=O)O)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CC(C2COCCN2)CN1C
InChIInChI=1S/C28H37N5O6/c1-16(21-12-17(14-33(21)2)20-15-37-11-10-29-20)38-23-13-19(27(35)36)30-26(31-23)24-18-6-5-9-28(25(18)39-32-24)8-4-3-7-22(28)34/h13,16-17,20-21,29H,3-12,14-15H2,1-2H3,(H,35,36)/t16-,17?,20?,21-,28+/m0/s1
InChIKeyBUAUXLCQUCDSCT-SUJIZZHSSA-N
XLogP2.62
TPSA139.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850376
propan-2-yl N-methyl-N-[(3S)-1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 168850957
tert-butyl 7-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 168850814
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyltriazol-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850441
(7S)-3-[4-(5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850546
(7S)-3-[4-(2-methylimidazol-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850915
1-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]pyrazole-3-carbonitrile
CID 168850713
(7S)-3-[4-[4-(imidazol-1-ylmethyl)triazol-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850810
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850794
(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 171595599
(7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850490
(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 177320914

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid (CID 170029713) is 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid is C[C@H](Oc1cc(C(=O)O)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1CC(C2COCCN2)CN1C.
What is the InChIKey of 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid?
The InChIKey is BUAUXLCQUCDSCT-SUJIZZHSSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-16(21-12-17(14-33(21)2)20-15-37-11-10-29-20)38-23-13-19(27(35)36)30-26(31-23)24-18-6-5-9-28(25(18)39-32-24)8-4-3-7-22(28)34/h13,16-17,20-21,29H,3-12,14-15H2,1-2H3,(H,35,36)/t16-,17?,20?,21-,28+/m0/s1.
What are the key properties of 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid?
6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(2S)-1-methyl-4-morpholin-3-ylpyrrolidin-2-yl]ethoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 170029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).