ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate

C18H20ClN3O4 — CID 30025892

IUPACethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)C1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-18(25)12-4-3-7-21(9-12)16(23)10-22-11-20-15-6-5-13(19)8-14(15)17(22)24/h5-6,8,11-12H,2-4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyXWEWDNMTZVLUBP-LBPRGKRZSA-N
MW377.83 g/mol
LogP1.85
Rot. Bonds4

About ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate (PubChem CID 30025892) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
PubChem CID30025892
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Nameethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)C1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-18(25)12-4-3-7-21(9-12)16(23)10-22-11-20-15-6-5-13(19)8-14(15)17(22)24/h5-6,8,11-12H,2-4,7,9-10H2,1H3/t12-/m0/s1
InChIKeyXWEWDNMTZVLUBP-LBPRGKRZSA-N
XLogP1.85
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3R)-1-[2-(7-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxamide
CID 39011474
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
ethyl 1-[2-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
ethyl (3R)-1-[2-(4-oxothieno[3,2-c]pyridin-5-yl)acetyl]piperidine-3-carboxylate
CID 124616460
ethyl 1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43406985
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
ethyl 1-[3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-3-carboxylate
CID 16883096
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 7886638

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate (CID 30025892) is ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is XWEWDNMTZVLUBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-2-26-18(25)12-4-3-7-21(9-12)16(23)10-22-11-20-15-6-5-13(19)8-14(15)17(22)24/h5-6,8,11-12H,2-4,7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 30025892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).