(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C29H48N4O4 — CID 66613162

IUPAC(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC(O)C1[C@H](CO)ON(Cc2cccc(CNCCN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C29H48N4O4/c1-18-23-13-22(29(23,3)4)14-24(18)31-28(36)27-26(19(2)35)25(17-34)37-33(27)16-21-9-7-8-20(12-21)15-30-10-11-32(5)6/h7-9,12,18-19,22-27,30,34-35H,10-11,13-17H2,1-6H3,(H,31,36)/t18-,19?,22+,23-,24-,25-,26?,27-/m0/s1
InChIKeyLNHDPFUBKFXPSJ-UTDYUNCTSA-N
MW516.73 g/mol
LogP2.00
Rot. Bonds11

About (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66613162) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID66613162
Molecular FormulaC29H48N4O4
Molecular Weight516.73 g/mol
Exact Mass516.37
IUPAC Name(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC(O)C1[C@H](CO)ON(Cc2cccc(CNCCN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C29H48N4O4/c1-18-23-13-22(29(23,3)4)14-24(18)31-28(36)27-26(19(2)35)25(17-34)37-33(27)16-21-9-7-8-20(12-21)15-30-10-11-32(5)6/h7-9,12,18-19,22-27,30,34-35H,10-11,13-17H2,1-6H3,(H,31,36)/t18-,19?,22+,23-,24-,25-,26?,27-/m0/s1
InChIKeyLNHDPFUBKFXPSJ-UTDYUNCTSA-N
XLogP2.00
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 66613162) is (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC(O)C1[C@H](CO)ON(Cc2cccc(CNCCN(C)C)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is LNHDPFUBKFXPSJ-UTDYUNCTSA-N. The full InChI is InChI=1S/C29H48N4O4/c1-18-23-13-22(29(23,3)4)14-24(18)31-28(36)27-26(19(2)35)25(17-34)37-33(27)16-21-9-7-8-20(12-21)15-30-10-11-32(5)6/h7-9,12,18-19,22-27,30,34-35H,10-11,13-17H2,1-6H3,(H,31,36)/t18-,19?,22+,23-,24-,25-,26?,27-/m0/s1.
What are the key properties of (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 516.73 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 66613162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).