3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C30H32ClN5O4 — CID 169489935

IUPAC3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C30H32ClN5O4/c31-25-18-23(9-10-24(25)21-5-7-22(8-6-21)27(37)33-13-1-2-14-33)28(38)34-16-11-30(40,12-17-34)19-35-20-32-36-15-3-4-26(36)29(35)39/h3-10,15,18,32,40H,1-2,11-14,16-17,19-20H2
InChIKeyXZRZGPVAMTZJNB-UHFFFAOYSA-N
MW562.07 g/mol
LogP3.67
Rot. Bonds5

About 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489935) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489935
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Name3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2Cl)cc1)N1CCCC1
InChIInChI=1S/C30H32ClN5O4/c31-25-18-23(9-10-24(25)21-5-7-22(8-6-21)27(37)33-13-1-2-14-33)28(38)34-16-11-30(40,12-17-34)19-35-20-32-36-15-3-4-26(36)29(35)39/h3-10,15,18,32,40H,1-2,11-14,16-17,19-20H2
InChIKeyXZRZGPVAMTZJNB-UHFFFAOYSA-N
XLogP3.67
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489896
4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 169489922
3-[[4-hydroxy-1-[4-(2-methylquinolin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489929
3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489899
4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 169489903
3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489892
3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489894
3-[[4-hydroxy-1-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489932
3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489918
3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-phenyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489999
7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489883
3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435386

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489935) is 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)cc2Cl)cc1)N1CCCC1.
What is the InChIKey of 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XZRZGPVAMTZJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c31-25-18-23(9-10-24(25)21-5-7-22(8-6-21)27(37)33-13-1-2-14-33)28(38)34-16-11-30(40,12-17-34)19-35-20-32-36-15-3-4-26(36)29(35)39/h3-10,15,18,32,40H,1-2,11-14,16-17,19-20H2.
What are the key properties of 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 562.07 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).