N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide

C22H25N5O3 — CID 51592396

IUPACN-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)c1ccc2c(c1)CCCO2
InChIInChI=1S/C22H25N5O3/c1-13(14-8-9-18-15(11-14)5-4-10-30-18)23-20(28)12-19-25-22-24-17-7-3-2-6-16(17)21(29)27(22)26-19/h8-9,11,13H,2-7,10,12H2,1H3,(H,23,28)(H,24,25,26)/t13-/m1/s1
InChIKeyLTMHZZACXFKJBF-CYBMUJFWSA-N
MW407.47 g/mol
LogP2.04
Rot. Bonds4

About N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide

N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide (PubChem CID 51592396) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
PubChem CID51592396
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
SMILESC[C@@H](NC(=O)Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)c1ccc2c(c1)CCCO2
InChIInChI=1S/C22H25N5O3/c1-13(14-8-9-18-15(11-14)5-4-10-30-18)23-20(28)12-19-25-22-24-17-7-3-2-6-16(17)21(29)27(22)26-19/h8-9,11,13H,2-7,10,12H2,1H3,(H,23,28)(H,24,25,26)/t13-/m1/s1
InChIKeyLTMHZZACXFKJBF-CYBMUJFWSA-N
XLogP2.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide (CID 51592396) is N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide is C[C@@H](NC(=O)Cc1nc2nc3c(c(=O)n2[nH]1)CCCC3)c1ccc2c(c1)CCCO2.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide?
The InChIKey is LTMHZZACXFKJBF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13(14-8-9-18-15(11-14)5-4-10-30-18)23-20(28)12-19-25-22-24-17-7-3-2-6-16(17)21(29)27(22)26-19/h8-9,11,13H,2-7,10,12H2,1H3,(H,23,28)(H,24,25,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide?
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 51592396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).