1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea

C24H30N6O4 — CID 121435362

IUPAC1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIInChI=1S/C24H30N6O4/c1-17(18-6-4-3-5-7-18)12-21(31)28-10-8-24(34,9-11-28)15-29-16-26-30-14-19(27-23(33)25-2)13-20(30)22(29)32/h3-7,13-14,16-17,34H,8-12,15H2,1-2H3,(H2,25,27,33)/t17-/m1/s1
InChIKeyAIYGELZPUAYPJS-QGZVFWFLSA-N
MW466.54 g/mol
LogP1.79
Rot. Bonds6

About 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea

1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea (PubChem CID 121435362) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea
PubChem CID121435362
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea
SMILESCNC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIInChI=1S/C24H30N6O4/c1-17(18-6-4-3-5-7-18)12-21(31)28-10-8-24(34,9-11-28)15-29-16-26-30-14-19(27-23(33)25-2)13-20(30)22(29)32/h3-7,13-14,16-17,34H,8-12,15H2,1-2H3,(H2,25,27,33)/t17-/m1/s1
InChIKeyAIYGELZPUAYPJS-QGZVFWFLSA-N
XLogP1.79
TPSA120.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea?
The IUPAC name of 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea (CID 121435362) is 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea.
What is the SMILES notation for 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea?
The canonical SMILES for 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea is CNC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1.
What is the InChIKey of 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea?
The InChIKey is AIYGELZPUAYPJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-17(18-6-4-3-5-7-18)12-21(31)28-10-8-24(34,9-11-28)15-29-16-26-30-14-19(27-23(33)25-2)13-20(30)22(29)32/h3-7,13-14,16-17,34H,8-12,15H2,1-2H3,(H2,25,27,33)/t17-/m1/s1.
What are the key properties of 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea?
1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea has a molecular weight of 466.54 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea is sourced from PubChem (CID 121435362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).