(4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C27H38N6O2 — CID 89489767

IUPAC(4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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(CN3CCN4CCCCC4C3)cc2)n1
InChIInChI=1S/C27H38N6O2/c1-19(2)24-18-35-27(34)33(24)25-11-12-28-26(30-25)29-20(3)22-9-7-21(8-10-22)16-31-14-15-32-13-5-4-6-23(32)17-31/h7-12,19-20,23-24H,4-6,13-18H2,1-3H3,(H,28,29,30)/t20-,23?,24+/m0/s1
InChIKeyCSAQZSLGIHMMGB-OTHQKOMUSA-N
MW478.64 g/mol
LogP4.30
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489767) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489767
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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(CN3CCN4CCCCC4C3)cc2)n1
InChIInChI=1S/C27H38N6O2/c1-19(2)24-18-35-27(34)33(24)25-11-12-28-26(30-25)29-20(3)22-9-7-21(8-10-22)16-31-14-15-32-13-5-4-6-23(32)17-31/h7-12,19-20,23-24H,4-6,13-18H2,1-3H3,(H,28,29,30)/t20-,23?,24+/m0/s1
InChIKeyCSAQZSLGIHMMGB-OTHQKOMUSA-N
XLogP4.30
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489767) is (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)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(CN3CCN4CCCCC4C3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CSAQZSLGIHMMGB-OTHQKOMUSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19(2)24-18-35-27(34)33(24)25-11-12-28-26(30-25)29-20(3)22-9-7-21(8-10-22)16-31-14-15-32-13-5-4-6-23(32)17-31/h7-12,19-20,23-24H,4-6,13-18H2,1-3H3,(H,28,29,30)/t20-,23?,24+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 478.64 g/mol, XLogP of 4.30, 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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).