1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one

C18H23N7O2 — CID 167849902

IUPAC1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
SMILESNCc1cn(C2CCN(C(=O)c3cccc(N4CCCNC4=O)c3)C2)nn1
InChIInChI=1S/C18H23N7O2/c19-10-14-11-25(22-21-14)16-5-8-23(12-16)17(26)13-3-1-4-15(9-13)24-7-2-6-20-18(24)27/h1,3-4,9,11,16H,2,5-8,10,12,19H2,(H,20,27)
InChIKeyLTRIKKQEVPAAGA-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.74
Rot. Bonds4

About 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one

1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one (PubChem CID 167849902) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
PubChem CID167849902
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
SMILESNCc1cn(C2CCN(C(=O)c3cccc(N4CCCNC4=O)c3)C2)nn1
InChIInChI=1S/C18H23N7O2/c19-10-14-11-25(22-21-14)16-5-8-23(12-16)17(26)13-3-1-4-15(9-13)24-7-2-6-20-18(24)27/h1,3-4,9,11,16H,2,5-8,10,12,19H2,(H,20,27)
InChIKeyLTRIKKQEVPAAGA-UHFFFAOYSA-N
XLogP0.74
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 166190059
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 166398435
2H-benzotriazol-5-yl-[3-[4-(hydroxymethyl)triazol-1-yl]piperidin-1-yl]methanone
CID 154837451
3-(2-oxo-1,3-diazinan-1-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514860
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
CID 119350110
N-[3-(aminomethyl)pentan-3-yl]-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119572144
1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
CID 72844062
3-[3-(4-methylpyrazol-1-yl)pyrrolidine-1-carbonyl]benzamide
CID 136543844
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
1-[3-[3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 56866152

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one (CID 167849902) is 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one is NCc1cn(C2CCN(C(=O)c3cccc(N4CCCNC4=O)c3)C2)nn1.
What is the InChIKey of 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
The InChIKey is LTRIKKQEVPAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c19-10-14-11-25(22-21-14)16-5-8-23(12-16)17(26)13-3-1-4-15(9-13)24-7-2-6-20-18(24)27/h1,3-4,9,11,16H,2,5-8,10,12,19H2,(H,20,27).
What are the key properties of 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one?
1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one has a molecular weight of 369.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(aminomethyl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 167849902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).