[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C34H40N2O3 — CID 10602155

IUPAC[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCCC(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H40N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,31H,14,21,24-27H2,1-4H3
InChIKeyRUYJJXOECSOGTC-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.87
Rot. Bonds9

About [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10602155) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10602155
Molecular FormulaC34H40N2O3
Molecular Weight524.71 g/mol
Exact Mass524.30
IUPAC Name[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)OCCCC(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H40N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,31H,14,21,24-27H2,1-4H3
InChIKeyRUYJJXOECSOGTC-UHFFFAOYSA-N
XLogP6.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 10602155) is [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)OCCCC(C#Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RUYJJXOECSOGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-33(2)27-39-34(3,4)36(33)32(37)38-24-14-21-31(23-22-28-15-8-5-9-16-28)35(25-29-17-10-6-11-18-29)26-30-19-12-7-13-20-30/h5-13,15-20,31H,14,21,24-27H2,1-4H3.
What are the key properties of [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dibenzylamino)-6-phenylhex-5-ynyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10602155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).