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

C22H26N4O4 — CID 118700662

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C22H26N4O4/c1-2-30-21(28)17-14-25(11-9-15(17)18-8-5-10-23-18)12-13-26-20(27)16-6-3-4-7-19(16)24-22(26)29/h3-8,10,15,17,23H,2,9,11-14H2,1H3,(H,24,29)/t15-,17+/m0/s1
InChIKeyQKTZQUSMFFYANF-DOTOQJQBSA-N
MW410.47 g/mol
LogP1.69
Rot. Bonds6

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

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate (PubChem CID 118700662) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate
PubChem CID118700662
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C22H26N4O4/c1-2-30-21(28)17-14-25(11-9-15(17)18-8-5-10-23-18)12-13-26-20(27)16-6-3-4-7-19(16)24-22(26)29/h3-8,10,15,17,23H,2,9,11-14H2,1H3,(H,24,29)/t15-,17+/m0/s1
InChIKeyQKTZQUSMFFYANF-DOTOQJQBSA-N
XLogP1.69
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate (CID 118700662) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc[nH]1.
What is the InChIKey of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate?
The InChIKey is QKTZQUSMFFYANF-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-30-21(28)17-14-25(11-9-15(17)18-8-5-10-23-18)12-13-26-20(27)16-6-3-4-7-19(16)24-22(26)29/h3-8,10,15,17,23H,2,9,11-14H2,1H3,(H,24,29)/t15-,17+/m0/s1.
What are the key properties of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate?
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 118700662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).