(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C25H30N6O3 — CID 168910820

IUPAC(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C25H30N6O3/c1-30-12-5-6-17(30)15-33-21-14-20(31-13-11-26-16-31)27-24(28-21)22-18-7-4-10-25(23(18)34-29-22)9-3-2-8-19(25)32/h11,13-14,16-17H,2-10,12,15H2,1H3/t17-,25+/m0/s1
InChIKeyXJNMVWWSHGZONO-SSOJOUAXSA-N
MW462.55 g/mol
LogP3.51
Rot. Bonds5

About (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168910820) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID168910820
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCN1CCC[C@H]1COc1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1
InChIInChI=1S/C25H30N6O3/c1-30-12-5-6-17(30)15-33-21-14-20(31-13-11-26-16-31)27-24(28-21)22-18-7-4-10-25(23(18)34-29-22)9-3-2-8-19(25)32/h11,13-14,16-17H,2-10,12,15H2,1H3/t17-,25+/m0/s1
InChIKeyXJNMVWWSHGZONO-SSOJOUAXSA-N
XLogP3.51
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Related Compounds

tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 170029259
(7S)-3-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(triazol-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 170029127
(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-(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
2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane
CID 178105316
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-[(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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850653
3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-2'-nitrospiro[5,6-dihydro-4H-1,2-benzoxazole-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile;ethane
CID 178044293
(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-[(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-methylpyrrolidin-2-yl]prop-2-enoxy]-6-(pyrimidin-4-ylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909569

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168910820) is (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is CN1CCC[C@H]1COc1cc(-n2ccnc2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1.
What is the InChIKey of (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is XJNMVWWSHGZONO-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-30-12-5-6-17(30)15-33-21-14-20(31-13-11-26-16-31)27-24(28-21)22-18-7-4-10-25(23(18)34-29-22)9-3-2-8-19(25)32/h11,13-14,16-17H,2-10,12,15H2,1H3/t17-,25+/m0/s1.
What are the key properties of (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 462.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168910820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).