3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one

C28H30N4O2 — CID 126549242

IUPAC3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(Cc2cccc(NCc3c(C)cc(Cc4ccccc4)[nH]c3=O)c2)c(CN)c(=O)[nH]1
InChIInChI=1S/C28H30N4O2/c1-18-11-24(14-20-7-4-3-5-8-20)32-28(34)26(18)17-30-23-10-6-9-21(15-23)13-22-12-19(2)31-27(33)25(22)16-29/h3-12,15,30H,13-14,16-17,29H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySZUGZXMNEDHIGR-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.93
Rot. Bonds8

About 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one

3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one (PubChem CID 126549242) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one
PubChem CID126549242
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one
SMILESCc1cc(Cc2cccc(NCc3c(C)cc(Cc4ccccc4)[nH]c3=O)c2)c(CN)c(=O)[nH]1
InChIInChI=1S/C28H30N4O2/c1-18-11-24(14-20-7-4-3-5-8-20)32-28(34)26(18)17-30-23-10-6-9-21(15-23)13-22-12-19(2)31-27(33)25(22)16-29/h3-12,15,30H,13-14,16-17,29H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySZUGZXMNEDHIGR-UHFFFAOYSA-N
XLogP3.93
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one (CID 126549242) is 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one is Cc1cc(Cc2cccc(NCc3c(C)cc(Cc4ccccc4)[nH]c3=O)c2)c(CN)c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is SZUGZXMNEDHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18-11-24(14-20-7-4-3-5-8-20)32-28(34)26(18)17-30-23-10-6-9-21(15-23)13-22-12-19(2)31-27(33)25(22)16-29/h3-12,15,30H,13-14,16-17,29H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one?
3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 454.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-[[3-[(6-benzyl-4-methyl-2-oxo-1H-pyridin-3-yl)methylamino]phenyl]methyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 126549242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).