5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C20H22N6O — CID 69458563

IUPAC5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CN[C@@H]3CCCNC3)c3ccc(-c4ccc[nH]4)cc3n12
InChIInChI=1S/C20H22N6O/c27-20-25-24-19-10-14(11-23-15-3-1-7-21-12-15)16-6-5-13(9-18(16)26(19)20)17-4-2-8-22-17/h2,4-6,8-10,15,21-23H,1,3,7,11-12H2,(H,25,27)/t15-/m1/s1
InChIKeyWEWWRQBKJHIYIV-OAHLLOKOSA-N
MW362.44 g/mol
LogP2.01
Rot. Bonds4

About 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69458563) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69458563
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CN[C@@H]3CCCNC3)c3ccc(-c4ccc[nH]4)cc3n12
InChIInChI=1S/C20H22N6O/c27-20-25-24-19-10-14(11-23-15-3-1-7-21-12-15)16-6-5-13(9-18(16)26(19)20)17-4-2-8-22-17/h2,4-6,8-10,15,21-23H,1,3,7,11-12H2,(H,25,27)/t15-/m1/s1
InChIKeyWEWWRQBKJHIYIV-OAHLLOKOSA-N
XLogP2.01
TPSA90.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69458563) is 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(CN[C@@H]3CCCNC3)c3ccc(-c4ccc[nH]4)cc3n12.
What is the InChIKey of 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is WEWWRQBKJHIYIV-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N6O/c27-20-25-24-19-10-14(11-23-15-3-1-7-21-12-15)16-6-5-13(9-18(16)26(19)20)17-4-2-8-22-17/h2,4-6,8-10,15,21-23H,1,3,7,11-12H2,(H,25,27)/t15-/m1/s1.
What are the key properties of 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 362.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3R)-piperidin-3-yl]amino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69458563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).