(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one

C56H58N10O4 — CID 159120190

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/2C28H29N5O2/c2*1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26/h2*3-8,13-19,22,25H,9-12H2,1-2H3/t2*19?,22?,25-/m00/s1
InChIKeyKFPFMDRYOFEMLX-RBFBSPFKSA-N
MW935.15 g/mol
LogP11.63
Rot. Bonds8

About (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one (PubChem CID 159120190) has the molecular formula C56H58N10O4 and a molecular weight of 935.15 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
PubChem CID159120190
Molecular FormulaC56H58N10O4
Molecular Weight935.15 g/mol
Exact Mass934.46
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/2C28H29N5O2/c2*1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26/h2*3-8,13-19,22,25H,9-12H2,1-2H3/t2*19?,22?,25-/m00/s1
InChIKeyKFPFMDRYOFEMLX-RBFBSPFKSA-N
XLogP11.63
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-5,5-dimethyl-3-[4-(2-oxo-1-pyrimidin-2-yl-3H-imidazo[4,5-b]pyridin-6-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 71712239
(S)-5,5-dimethyl-4-phenyl-3-(1-(1-(pyrimidin-2-yl)-1H-pyrrolo[3,2-b]pyridin-6-yl)piperidin-4-yl)oxazolidin-2-one
CID 89815181
(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815527
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 89827489
(4R)-5,5-dimethyl-3-[4-(2-oxo-1-pyrimidin-2-yl-3H-imidazo[4,5-b]pyridin-6-yl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 89827517
3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684251
3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684252
3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640329
3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640352
CID 157784879
CID 157784879
CID 158633593
CID 158633593
CID 161822816
CID 161822816

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one (CID 159120190) is (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(C2CCC(c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one?
The InChIKey is KFPFMDRYOFEMLX-RBFBSPFKSA-N. The full InChI is InChI=1S/2C28H29N5O2/c2*1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26/h2*3-8,13-19,22,25H,9-12H2,1-2H3/t2*19?,22?,25-/m00/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one has a molecular weight of 935.15 g/mol, XLogP of 11.63, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[4-(1-pyrimidin-2-ylpyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 159120190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).