tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

C21H29ClN4O3 — CID 118574036

IUPACtert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29ClN4O3/c1-13(23)18-24-16-10-7-9-15(22)17(16)19(27)26(18)12-14-8-5-6-11-25(14)20(28)29-21(2,3)4/h7,9-10,13-14H,5-6,8,11-12,23H2,1-4H3/t13-,14?/m0/s1
InChIKeyGZFOTIDRNQNGAA-LSLKUGRBSA-N
MW420.94 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 118574036) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID118574036
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESC[C@H](N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29ClN4O3/c1-13(23)18-24-16-10-7-9-15(22)17(16)19(27)26(18)12-14-8-5-6-11-25(14)20(28)29-21(2,3)4/h7,9-10,13-14H,5-6,8,11-12,23H2,1-4H3/t13-,14?/m0/s1
InChIKeyGZFOTIDRNQNGAA-LSLKUGRBSA-N
XLogP3.86
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 118573809
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
2-(1-aminoethyl)-5-chloro-3-(3-methoxy-3-methylbutyl)quinazolin-4-one
CID 118574153
tert-butyl N-[3-[2-[amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573714
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687
tert-butyl 2-[[(3-chloroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631697
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate (CID 118574036) is tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1CC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is GZFOTIDRNQNGAA-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-13(23)18-24-16-10-7-9-15(22)17(16)19(27)26(18)12-14-8-5-6-11-25(14)20(28)29-21(2,3)4/h7,9-10,13-14H,5-6,8,11-12,23H2,1-4H3/t13-,14?/m0/s1.
What are the key properties of tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118574036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).