(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H36N6O2 — CID 89489773

IUPAC(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC4CCC(C3)N4C)cc2)n1
InChIInChI=1S/C26H36N6O2/c1-17(2)23-16-34-26(33)32(23)24-11-12-27-25(29-24)28-18(3)20-7-5-19(6-8-20)13-31-14-21-9-10-22(15-31)30(21)4/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,27,28,29)/t18-,21?,22?,23+/m0/s1
InChIKeyCLUDGGROYKICRH-DVVHHAQGSA-N
MW464.61 g/mol
LogP3.91
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489773) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489773
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC4CCC(C3)N4C)cc2)n1
InChIInChI=1S/C26H36N6O2/c1-17(2)23-16-34-26(33)32(23)24-11-12-27-25(29-24)28-18(3)20-7-5-19(6-8-20)13-31-14-21-9-10-22(15-31)30(21)4/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,27,28,29)/t18-,21?,22?,23+/m0/s1
InChIKeyCLUDGGROYKICRH-DVVHHAQGSA-N
XLogP3.91
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489773) is (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CC4CCC(C3)N4C)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CLUDGGROYKICRH-DVVHHAQGSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-17(2)23-16-34-26(33)32(23)24-11-12-27-25(29-24)28-18(3)20-7-5-19(6-8-20)13-31-14-21-9-10-22(15-31)30(21)4/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,27,28,29)/t18-,21?,22?,23+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).