4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide

C28H29N5O4 — CID 171357967

IUPAC4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C28H29N5O4/c1-30(2)25(34)21-10-8-20(9-11-21)22-5-3-6-23(17-22)26(35)31-15-12-28(37,13-16-31)18-32-19-29-33-14-4-7-24(33)27(32)36/h3-11,14,17,19,37H,12-13,15-16,18H2,1-2H3
InChIKeyHAGVPZNKLZDXJJ-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.53
Rot. Bonds5

About 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide

4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 171357967) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
PubChem CID171357967
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C28H29N5O4/c1-30(2)25(34)21-10-8-20(9-11-21)22-5-3-6-23(17-22)26(35)31-15-12-28(37,13-16-31)18-32-19-29-33-14-4-7-24(33)27(32)36/h3-11,14,17,19,37H,12-13,15-16,18H2,1-2H3
InChIKeyHAGVPZNKLZDXJJ-UHFFFAOYSA-N
XLogP2.53
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide (CID 171357967) is 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1.
What is the InChIKey of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is HAGVPZNKLZDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-30(2)25(34)21-10-8-20(9-11-21)22-5-3-6-23(17-22)26(35)31-15-12-28(37,13-16-31)18-32-19-29-33-14-4-7-24(33)27(32)36/h3-11,14,17,19,37H,12-13,15-16,18H2,1-2H3.
What are the key properties of 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide?
4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 499.57 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 171357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).