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

C26H31N3O4 — CID 157222334

IUPACethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C26H31N3O4/c1-4-33-25(31)22-16-28(12-11-20(22)19-10-9-17(2)18(3)15-19)13-14-29-24(30)21-7-5-6-8-23(21)27-26(29)32/h5-10,15,20,22H,4,11-14,16H2,1-3H3,(H,27,32)/t20-,22-/m0/s1
InChIKeyGROSQQGIOGZGAV-UNMCSNQZSA-N
MW449.55 g/mol
LogP2.98
Rot. Bonds6

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

ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate (PubChem CID 157222334) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate
PubChem CID157222334
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C26H31N3O4/c1-4-33-25(31)22-16-28(12-11-20(22)19-10-9-17(2)18(3)15-19)13-14-29-24(30)21-7-5-6-8-23(21)27-26(29)32/h5-10,15,20,22H,4,11-14,16H2,1-3H3,(H,27,32)/t20-,22-/m0/s1
InChIKeyGROSQQGIOGZGAV-UNMCSNQZSA-N
XLogP2.98
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate (CID 157222334) is ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(C)c(C)c1.
What is the InChIKey of ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate?
The InChIKey is GROSQQGIOGZGAV-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-33-25(31)22-16-28(12-11-20(22)19-10-9-17(2)18(3)15-19)13-14-29-24(30)21-7-5-6-8-23(21)27-26(29)32/h5-10,15,20,22H,4,11-14,16H2,1-3H3,(H,27,32)/t20-,22-/m0/s1.
What are the key properties of ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate?
ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 157222334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).