ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate

C17H25N3O2 — CID 133472617

IUPACethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(C)nc3c2CCCC3)C1
InChIInChI=1S/C17H25N3O2/c1-3-22-17(21)13-7-6-10-20(11-13)16-14-8-4-5-9-15(14)18-12(2)19-16/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyXBXLZZJNBDQEPL-ZDUSSCGKSA-N
MW303.41 g/mol
LogP2.44
Rot. Bonds3

About ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate

ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate (PubChem CID 133472617) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
PubChem CID133472617
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nameethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(C)nc3c2CCCC3)C1
InChIInChI=1S/C17H25N3O2/c1-3-22-17(21)13-7-6-10-20(11-13)16-14-8-4-5-9-15(14)18-12(2)19-16/h13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyXBXLZZJNBDQEPL-ZDUSSCGKSA-N
XLogP2.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylic acid
CID 102549336
(4-fluorophenyl)-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]methanone
CID 133461027
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133492847
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
CID 133461617
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460481
1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 110219431
methyl 1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 17433348
ethyl 1-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 5048246
ethyl 1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 65168577

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate (CID 133472617) is ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(C)nc3c2CCCC3)C1.
What is the InChIKey of ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate?
The InChIKey is XBXLZZJNBDQEPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-22-17(21)13-7-6-10-20(11-13)16-14-8-4-5-9-15(14)18-12(2)19-16/h13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 133472617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).