ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate

C21H36N4O3 — CID 69038992

IUPACethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)NCC4CCCCC43)CC2)CC1
InChIInChI=1S/C21H36N4O3/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26/h16-19H,2-15H2,1H3,(H,22,26)
InChIKeyXQNKKYCDZFZSDM-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 69038992) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID69038992
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nameethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(N3C(=O)NCC4CCCCC43)CC2)CC1
InChIInChI=1S/C21H36N4O3/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26/h16-19H,2-15H2,1H3,(H,22,26)
InChIKeyXQNKKYCDZFZSDM-UHFFFAOYSA-N
XLogP2.66
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 69038992) is ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(N3C(=O)NCC4CCCCC43)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XQNKKYCDZFZSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-2-28-21(27)24-13-7-17(8-14-24)23-11-9-18(10-12-23)25-19-6-4-3-5-16(19)15-22-20(25)26/h16-19H,2-15H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-oxo-3,4,4a,5,6,7,8,8a-octahydroquinazolin-1-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69038992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).