5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide

C23H26N6O3 — CID 170981512

IUPAC5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)ccc2c1=O
InChIInChI=1S/C23H26N6O3/c1-3-28-22(31)18-6-4-14(8-20(18)26-23(28)32)11-27-12-17-9-16(27)13-29(17)15-5-7-19(25-10-15)21(30)24-2/h4-8,10,16-17H,3,9,11-13H2,1-2H3,(H,24,30)(H,26,32)/t16-,17-/m0/s1
InChIKeyLQOGYFHHBPPNBV-IRXDYDNUSA-N
MW434.50 g/mol
LogP0.93
Rot. Bonds5

About 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide

5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170981512) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide
PubChem CID170981512
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)ccc2c1=O
InChIInChI=1S/C23H26N6O3/c1-3-28-22(31)18-6-4-14(8-20(18)26-23(28)32)11-27-12-17-9-16(27)13-29(17)15-5-7-19(25-10-15)21(30)24-2/h4-8,10,16-17H,3,9,11-13H2,1-2H3,(H,24,30)(H,26,32)/t16-,17-/m0/s1
InChIKeyLQOGYFHHBPPNBV-IRXDYDNUSA-N
XLogP0.93
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170981744
5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 168900152
5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981529
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3,3-dimethylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981022
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-methylamino]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981554
5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981564
5-[4-[(6-ethyl-5,7-dioxo-4H-[1,3]oxazolo[4,5-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981145
N-methyl-5-[(1S,6R)-5-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]pyridine-2-carboxamide
CID 176817115
5-[(6S)-5-[(3-ethyl-2-oxo-1H-pyrido[2,3-b]pyrazin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 170058837
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 168900088
5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
CID 170981533
5-[5-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 169189610

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide (CID 170981512) is 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3C[C@@H]4C[C@H]3CN4c3ccc(C(=O)NC)nc3)ccc2c1=O.
What is the InChIKey of 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is LQOGYFHHBPPNBV-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-3-28-22(31)18-6-4-14(8-20(18)26-23(28)32)11-27-12-17-9-16(27)13-29(17)15-5-7-19(25-10-15)21(30)24-2/h4-8,10,16-17H,3,9,11-13H2,1-2H3,(H,24,30)(H,26,32)/t16-,17-/m0/s1.
What are the key properties of 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide?
5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).