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

C29H29N5O4 — CID 121435271

IUPACN-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C29H29N5O4/c1-20(2)26(35)31-24-7-4-3-6-23(24)21-9-11-22(12-10-21)27(36)32-16-13-29(38,14-17-32)18-33-19-30-34-15-5-8-25(34)28(33)37/h3-12,15,19,38H,1,13-14,16-18H2,2H3,(H,31,35)
InChIKeyYOVMZXFBXWIFTF-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.34
Rot. Bonds6

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

N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide (PubChem CID 121435271) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide
PubChem CID121435271
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C29H29N5O4/c1-20(2)26(35)31-24-7-4-3-6-23(24)21-9-11-22(12-10-21)27(36)32-16-13-29(38,14-17-32)18-33-19-30-34-15-5-8-25(34)28(33)37/h3-12,15,19,38H,1,13-14,16-18H2,2H3,(H,31,35)
InChIKeyYOVMZXFBXWIFTF-UHFFFAOYSA-N
XLogP3.34
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-Ethylphenyl)-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamide
CID 22514435
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-[1-[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 145961517
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
N-(2-hydroxy-2-methylpropyl)-4-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487737
2-(2-benzoyl-1H-pyrrol-1-yl)-N-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl}acetamide
CID 6620238
N-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl}-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetamide
CID 9550576
N-(2-ethyl-6-methylphenyl)-2-(4-methyl-1-oxo-2-pyrrolo[1,2-d][1,2,4]triazinyl)acetamide
CID 16017270
2-(2-benzoyl-1H-pyrrol-1-yl)-N-{3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl}acetamide
CID 16193514
N-{3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl}-2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetamide
CID 16194175
2-{2-[4-(2,5-dimethylphenyl)piperazino]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 22514332

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide (CID 121435271) is N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is YOVMZXFBXWIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-20(2)26(35)31-24-7-4-3-6-23(24)21-9-11-22(12-10-21)27(36)32-16-13-29(38,14-17-32)18-33-19-30-34-15-5-8-25(34)28(33)37/h3-12,15,19,38H,1,13-14,16-18H2,2H3,(H,31,35).
What are the key properties of N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide?
N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 511.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 121435271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).