(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C28H44N4O3 — CID 66613152

IUPAC(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC[C@@H]1[C@H](CO)ON(Cc2cccc(N3CCNCC3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C28H44N4O3/c1-5-22-25(17-33)35-32(16-19-7-6-8-21(13-19)31-11-9-29-10-12-31)26(22)27(34)30-24-15-20-14-23(18(24)2)28(20,3)4/h6-8,13,18,20,22-26,29,33H,5,9-12,14-17H2,1-4H3,(H,30,34)/t18-,20+,22+,23-,24-,25-,26-/m0/s1
InChIKeyJDIDHGWNLXIGMT-UVZRXOOXSA-N
MW484.69 g/mol
LogP2.79
Rot. Bonds7

About (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66613152) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID66613152
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC[C@@H]1[C@H](CO)ON(Cc2cccc(N3CCNCC3)c2)[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C28H44N4O3/c1-5-22-25(17-33)35-32(16-19-7-6-8-21(13-19)31-11-9-29-10-12-31)26(22)27(34)30-24-15-20-14-23(18(24)2)28(20,3)4/h6-8,13,18,20,22-26,29,33H,5,9-12,14-17H2,1-4H3,(H,30,34)/t18-,20+,22+,23-,24-,25-,26-/m0/s1
InChIKeyJDIDHGWNLXIGMT-UVZRXOOXSA-N
XLogP2.79
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 66613152) is (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC[C@@H]1[C@H](CO)ON(Cc2cccc(N3CCNCC3)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,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is JDIDHGWNLXIGMT-UVZRXOOXSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-5-22-25(17-33)35-32(16-19-7-6-8-21(13-19)31-11-9-29-10-12-31)26(22)27(34)30-24-15-20-14-23(18(24)2)28(20,3)4/h6-8,13,18,20,22-26,29,33H,5,9-12,14-17H2,1-4H3,(H,30,34)/t18-,20+,22+,23-,24-,25-,26-/m0/s1.
What are the key properties of (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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 484.69 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[(3-piperazin-1-ylphenyl)methyl]-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 66613152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).