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

C36H50N4O5 — CID 88999436

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C36H50N4O5/c1-22-29-18-28(36(29,3)4)19-30(22)37-34(43)33-32(23(2)42)31(21-41)45-40(33)20-24-8-6-9-25(16-24)26-10-7-11-27(17-26)35(44)39-14-12-38(5)13-15-39/h6-11,16-17,22-23,28-33,41-42H,12-15,18-21H2,1-5H3,(H,37,43)/t22-,23-,28+,29-,30-,31-,32+,33-/m0/s1
InChIKeyQYCBTTZSBXFPGX-IIYDLYKWSA-N
MW618.82 g/mol
LogP3.40
Rot. Bonds8

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999436) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID88999436
Molecular FormulaC36H50N4O5
Molecular Weight618.82 g/mol
Exact Mass618.38
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C36H50N4O5/c1-22-29-18-28(36(29,3)4)19-30(22)37-34(43)33-32(23(2)42)31(21-41)45-40(33)20-24-8-6-9-25(16-24)26-10-7-11-27(17-26)35(44)39-14-12-38(5)13-15-39/h6-11,16-17,22-23,28-33,41-42H,12-15,18-21H2,1-5H3,(H,37,43)/t22-,23-,28+,29-,30-,31-,32+,33-/m0/s1
InChIKeyQYCBTTZSBXFPGX-IIYDLYKWSA-N
XLogP3.40
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.82
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999436) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3cccc(C(=O)N4CCN(C)CC4)c3)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is QYCBTTZSBXFPGX-IIYDLYKWSA-N. The full InChI is InChI=1S/C36H50N4O5/c1-22-29-18-28(36(29,3)4)19-30(22)37-34(43)33-32(23(2)42)31(21-41)45-40(33)20-24-8-6-9-25(16-24)26-10-7-11-27(17-26)35(44)39-14-12-38(5)13-15-39/h6-11,16-17,22-23,28-33,41-42H,12-15,18-21H2,1-5H3,(H,37,43)/t22-,23-,28+,29-,30-,31-,32+,33-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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 618.82 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]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 88999436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).