tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate

C26H28N6O3 — CID 121374278

IUPACtert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3cc(C#N)ccc3N(c3ccnc(C#N)c3)C2=O)CC1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)30-10-7-18(8-11-30)16-31-17-20-12-19(14-27)4-5-23(20)32(24(31)33)22-6-9-29-21(13-22)15-28/h4-6,9,12-13,18H,7-8,10-11,16-17H2,1-3H3
InChIKeyJACZQILNQUVFFT-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 121374278) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID121374278
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Nametert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2Cc3cc(C#N)ccc3N(c3ccnc(C#N)c3)C2=O)CC1
InChIInChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)30-10-7-18(8-11-30)16-31-17-20-12-19(14-27)4-5-23(20)32(24(31)33)22-6-9-29-21(13-22)15-28/h4-6,9,12-13,18H,7-8,10-11,16-17H2,1-3H3
InChIKeyJACZQILNQUVFFT-UHFFFAOYSA-N
XLogP4.55
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-(3-cyano-4-fluorophenyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 121374265
4-[[1-(2-cyano-4-pyridinyl)-6-fluoro-2-oxo-4H-pyrido[2,3-d]pyrimidin-3-yl]methyl]piperidine-1-carboxylic acid
CID 121374249
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-hydroxy-4-oxobutyl]piperidine-1-carboxylate
CID 59865025
tert-butyl 4-[4-(2-cyano-4-pyridinyl)-2-(dimethylamino)butyl]piperidine-1-carboxylate
CID 59865068
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate (CID 121374278) is tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2Cc3cc(C#N)ccc3N(c3ccnc(C#N)c3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JACZQILNQUVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)35-25(34)30-10-7-18(8-11-30)16-31-17-20-12-19(14-27)4-5-23(20)32(24(31)33)22-6-9-29-21(13-22)15-28/h4-6,9,12-13,18H,7-8,10-11,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-cyano-1-(2-cyano-4-pyridinyl)-2-oxo-4H-quinazolin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121374278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).