3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one

C16H20N4O2 — CID 124592707

IUPAC3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one
SMILESC[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)[C@@H]1CN
InChIInChI=1S/C16H20N4O2/c1-10-5-4-8-20(13(10)9-17)16(22)14-15(21)11-6-2-3-7-12(11)18-19-14/h2-3,6-7,10,13H,4-5,8-9,17H2,1H3,(H,18,21)/t10-,13-/m1/s1
InChIKeyPPXVJHJHGYRDLK-ZWNOBZJWSA-N
MW300.36 g/mol
LogP1.12
Rot. Bonds2

About 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one

3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one (PubChem CID 124592707) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one.

Molecular Properties

Compound Name3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one
PubChem CID124592707
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one
SMILESC[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)[C@@H]1CN
InChIInChI=1S/C16H20N4O2/c1-10-5-4-8-20(13(10)9-17)16(22)14-15(21)11-6-2-3-7-12(11)18-19-14/h2-3,6-7,10,13H,4-5,8-9,17H2,1H3,(H,18,21)/t10-,13-/m1/s1
InChIKeyPPXVJHJHGYRDLK-ZWNOBZJWSA-N
XLogP1.12
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
3-[(3R)-3-(methylamino)piperidine-1-carbonyl]-1H-cinnolin-4-one
CID 124575581
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
1H-indazol-3-yl-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 94200752
[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 49049226
2-(aminomethyl)-N-benzyl-3-methylpiperidine-1-carboxamide
CID 107654129
1H-indazol-3-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820474
methyl 1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410192
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893347

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one?
The IUPAC name of 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one (CID 124592707) is 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one.
What is the SMILES notation for 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one?
The canonical SMILES for 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one is C[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)[C@@H]1CN.
What is the InChIKey of 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one?
The InChIKey is PPXVJHJHGYRDLK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-5-4-8-20(13(10)9-17)16(22)14-15(21)11-6-2-3-7-12(11)18-19-14/h2-3,6-7,10,13H,4-5,8-9,17H2,1H3,(H,18,21)/t10-,13-/m1/s1.
What are the key properties of 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one?
3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one has a molecular weight of 300.36 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]-1H-cinnolin-4-one is sourced from PubChem (CID 124592707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).