2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide

C30H35N7O3 — CID 3232425

IUPAC2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C30H35N7O3/c1-20-26(17-22-8-5-4-6-9-22)29(37-30(33-20)31-19-32-37)36-14-12-24(13-15-36)35-28(39)27(34-21(2)38)18-23-10-7-11-25(16-23)40-3/h4-11,16,19,24,27H,12-15,17-18H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyKBYXWUAKOCADOK-UHFFFAOYSA-N
MW541.66 g/mol
LogP2.86
Rot. Bonds9

About 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide

2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide (PubChem CID 3232425) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide
PubChem CID3232425
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C30H35N7O3/c1-20-26(17-22-8-5-4-6-9-22)29(37-30(33-20)31-19-32-37)36-14-12-24(13-15-36)35-28(39)27(34-21(2)38)18-23-10-7-11-25(16-23)40-3/h4-11,16,19,24,27H,12-15,17-18H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyKBYXWUAKOCADOK-UHFFFAOYSA-N
XLogP2.86
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide (CID 3232425) is 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CC(NC(C)=O)C(=O)NC2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1.
What is the InChIKey of 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is KBYXWUAKOCADOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-20-26(17-22-8-5-4-6-9-22)29(37-30(33-20)31-19-32-37)36-14-12-24(13-15-36)35-28(39)27(34-21(2)38)18-23-10-7-11-25(16-23)40-3/h4-11,16,19,24,27H,12-15,17-18H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide?
2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 541.66 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 3232425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).