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

C24H27N3O4 — CID 118857828

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1
InChIKeyGDQOEEGYQOGYPN-UYAOXDASSA-N
MW421.50 g/mol
LogP2.36
Rot. Bonds6

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

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate (PubChem CID 118857828) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate
PubChem CID118857828
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1
InChIKeyGDQOEEGYQOGYPN-UYAOXDASSA-N
XLogP2.36
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate (CID 118857828) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate?
The InChIKey is GDQOEEGYQOGYPN-UYAOXDASSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate?
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-phenylpiperidine-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 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-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 118857828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).