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

C26H31N3O5 — CID 118857839

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(C)O)cc1
InChIInChI=1S/C26H31N3O5/c1-3-34-25(32)22-16-28(13-12-20(22)19-10-8-18(9-11-19)17(2)30)14-15-29-24(31)21-6-4-5-7-23(21)27-26(29)33/h4-11,17,20,22,30H,3,12-16H2,1-2H3,(H,27,33)/t17?,20-,22-/m1/s1
InChIKeyIPBGFWDFGHJBOU-SXHSKPAUSA-N
MW465.55 g/mol
LogP2.41
Rot. Bonds7

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

Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate (PubChem CID 118857839) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound NameEthyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate
PubChem CID118857839
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(C)O)cc1
InChIInChI=1S/C26H31N3O5/c1-3-34-25(32)22-16-28(13-12-20(22)19-10-8-18(9-11-19)17(2)30)14-15-29-24(31)21-6-4-5-7-23(21)27-26(29)33/h4-11,17,20,22,30H,3,12-16H2,1-2H3,(H,27,33)/t17?,20-,22-/m1/s1
InChIKeyIPBGFWDFGHJBOU-SXHSKPAUSA-N
XLogP2.41
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate (CID 118857839) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C(C)O)cc1.
What is the InChIKey of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is IPBGFWDFGHJBOU-SXHSKPAUSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-34-25(32)22-16-28(13-12-20(22)19-10-8-18(9-11-19)17(2)30)14-15-29-24(31)21-6-4-5-7-23(21)27-26(29)33/h4-11,17,20,22,30H,3,12-16H2,1-2H3,(H,27,33)/t17?,20-,22-/m1/s1.
What are the key properties of Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate?
Ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 118857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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