ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate

C28H35N3O4 — CID 118857800

IUPACethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C28H35N3O4/c1-6-35-27(33)24-16-30(12-11-21(24)23-15-17(2)18(3)19(4)20(23)5)13-14-31-26(32)22-9-7-8-10-25(22)29-28(31)34/h7-10,15,21,24H,6,11-14,16H2,1-5H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyYORUSLSKJMJZMG-URXFXBBRSA-N
MW477.61 g/mol
LogP3.59
Rot. Bonds6

About ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate

ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate (PubChem CID 118857800) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate
PubChem CID118857800
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C28H35N3O4/c1-6-35-27(33)24-16-30(12-11-21(24)23-15-17(2)18(3)19(4)20(23)5)13-14-31-26(32)22-9-7-8-10-25(22)29-28(31)34/h7-10,15,21,24H,6,11-14,16H2,1-5H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyYORUSLSKJMJZMG-URXFXBBRSA-N
XLogP3.59
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate (CID 118857800) is ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1cc(C)c(C)c(C)c1C.
What is the InChIKey of ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate?
The InChIKey is YORUSLSKJMJZMG-URXFXBBRSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-35-27(33)24-16-30(12-11-21(24)23-15-17(2)18(3)19(4)20(23)5)13-14-31-26(32)22-9-7-8-10-25(22)29-28(31)34/h7-10,15,21,24H,6,11-14,16H2,1-5H3,(H,29,34)/t21-,24-/m0/s1.
What are the key properties of ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate?
ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate is sourced from PubChem (CID 118857800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).