(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C15H16ClN5O3 — CID 155321707

IUPAC(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c2CCCC3=O)CCN1C(=O)O
InChIInChI=1S/C15H16ClN5O3/c16-14-18-12-10(2-1-3-11(12)22)13(19-14)20-6-7-21(15(23)24)9(8-20)4-5-17/h9H,1-4,6-8H2,(H,23,24)/t9-/m0/s1
InChIKeyUJSDMIVISPPWCY-VIFPVBQESA-N
MW349.78 g/mol
LogP1.73
Rot. Bonds2

About (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155321707) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155321707
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c2CCCC3=O)CCN1C(=O)O
InChIInChI=1S/C15H16ClN5O3/c16-14-18-12-10(2-1-3-11(12)22)13(19-14)20-6-7-21(15(23)24)9(8-20)4-5-17/h9H,1-4,6-8H2,(H,23,24)/t9-/m0/s1
InChIKeyUJSDMIVISPPWCY-VIFPVBQESA-N
XLogP1.73
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310728
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175402126
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 134325851
(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 166665072
(2S)-4-[2-chloro-6-[(5-chloro-7-fluoro-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175753039
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
CID 174225814

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155321707) is (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CC[C@H]1CN(c2nc(Cl)nc3c2CCCC3=O)CCN1C(=O)O.
What is the InChIKey of (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is UJSDMIVISPPWCY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN5O3/c16-14-18-12-10(2-1-3-11(12)22)13(19-14)20-6-7-21(15(23)24)9(8-20)4-5-17/h9H,1-4,6-8H2,(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 349.78 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).