1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one

C18H23N7O2 — CID 131682118

IUPAC1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C(CCc1cncnc1)N1CCc2nnc(CN3CCCC3=O)n2CC1
InChIInChI=1S/C18H23N7O2/c26-17-2-1-6-24(17)12-16-22-21-15-5-7-23(8-9-25(15)16)18(27)4-3-14-10-19-13-20-11-14/h10-11,13H,1-9,12H2
InChIKeyRHCJONNHDICSIX-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.21
Rot. Bonds5

About 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one

1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 131682118) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
PubChem CID131682118
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C(CCc1cncnc1)N1CCc2nnc(CN3CCCC3=O)n2CC1
InChIInChI=1S/C18H23N7O2/c26-17-2-1-6-24(17)12-16-22-21-15-5-7-23(8-9-25(15)16)18(27)4-3-14-10-19-13-20-11-14/h10-11,13H,1-9,12H2
InChIKeyRHCJONNHDICSIX-UHFFFAOYSA-N
XLogP0.21
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405583
1-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405586
1-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 53599371
1-[3-(2-Ethylimidazol-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 53616921
1-[3-(2-Methylimidazol-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 53620668
3-(1-methylpyrazol-4-yl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56817152
3-(1-methyl-1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine
CID 70748761
N,N-dimethyl-1-(4-methyl-5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70757586
N,N-dimethyl-1-(4-methyl-5-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70761238
N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide
CID 70768400
4-(1-butyl-1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine
CID 70781021
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 72142729

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one (CID 131682118) is 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is O=C(CCc1cncnc1)N1CCc2nnc(CN3CCCC3=O)n2CC1.
What is the InChIKey of 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is RHCJONNHDICSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c26-17-2-1-6-24(17)12-16-22-21-15-5-7-23(8-9-25(15)16)18(27)4-3-14-10-19-13-20-11-14/h10-11,13H,1-9,12H2.
What are the key properties of 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one?
1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 369.43 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(3-pyrimidin-5-ylpropanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 131682118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).