(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one

C48H50N6O4 — CID 160900736

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/2C24H25N3O2/c2*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21/h2*3-8,12-15,19,22,25H,9-11H2,1-2H3/t19-,22+;19-,22-/m10/s1
InChIKeySPLSTIOPNVBKHY-GNGSJALVSA-N
MW774.97 g/mol
LogP10.94
Rot. Bonds6

About (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one (PubChem CID 160900736) has the molecular formula C48H50N6O4 and a molecular weight of 774.97 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
PubChem CID160900736
Molecular FormulaC48H50N6O4
Molecular Weight774.97 g/mol
Exact Mass774.39
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1
InChIInChI=1S/2C24H25N3O2/c2*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21/h2*3-8,12-15,19,22,25H,9-11H2,1-2H3/t19-,22+;19-,22-/m10/s1
InChIKeySPLSTIOPNVBKHY-GNGSJALVSA-N
XLogP10.94
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815155
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 89827483
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexen-1-yl] trifluoromethanesulfonate;(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;tris((4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[3,2-b]pyridine
CID 159667872
CID 89500022
CID 89500022
5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815158
(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815462
5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89815463
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one
CID 89827519
5,5-dimethyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 89827552
(4S)-3,4,5,5-tetradeuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1,2,2-tetradeuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 91614208
5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 117856635

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one (CID 160900736) is (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N([C@@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.CC1(C)OC(=O)N([C@H]2CC=C(c3cnc4cc[nH]c4c3)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one?
The InChIKey is SPLSTIOPNVBKHY-GNGSJALVSA-N. The full InChI is InChI=1S/2C24H25N3O2/c2*1-24(2)22(17-6-4-3-5-7-17)27(23(28)29-24)19-10-8-16(9-11-19)18-14-21-20(26-15-18)12-13-25-21/h2*3-8,12-15,19,22,25H,9-11H2,1-2H3/t19-,22+;19-,22-/m10/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one has a molecular weight of 774.97 g/mol, XLogP of 10.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[(1S)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one;(4S)-5,5-dimethyl-4-phenyl-3-[(1R)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)cyclohex-3-en-1-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 160900736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).