1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one

C18H22N6O — CID 53321550

IUPAC1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C18H22N6O/c19-14-10-23(11-15(14)24-9-5-4-8-16(24)25)18-21-12-20-17(22-18)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11,19H2/t14-,15-/m0/s1
InChIKeySMUMZRSAMBQLRE-GJZGRUSLSA-N
MW338.41 g/mol
LogP1.07
Rot. Bonds3

About 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one (PubChem CID 53321550) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one
PubChem CID53321550
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one
SMILESN[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O
InChIInChI=1S/C18H22N6O/c19-14-10-23(11-15(14)24-9-5-4-8-16(24)25)18-21-12-20-17(22-18)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11,19H2/t14-,15-/m0/s1
InChIKeySMUMZRSAMBQLRE-GJZGRUSLSA-N
XLogP1.07
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one (CID 53321550) is 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one is N[C@H]1CN(c2ncnc(-c3ccccc3)n2)C[C@@H]1N1CCCCC1=O.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is SMUMZRSAMBQLRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N6O/c19-14-10-23(11-15(14)24-9-5-4-8-16(24)25)18-21-12-20-17(22-18)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11,19H2/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 338.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-(4-phenyl-1,3,5-triazin-2-yl)pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 53321550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).