7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C30H32N4O5 — CID 177379932

IUPAC7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc4c(c3)OCCO4)c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H32N4O5/c1-21(22-5-3-2-4-6-22)17-27(35)32-13-10-30(37,11-14-32)19-33-20-31-28-24(29(33)36)9-12-34(28)23-7-8-25-26(18-23)39-16-15-38-25/h2-9,12,18,20-21,37H,10-11,13-17,19H2,1H3/t21-/m1/s1
InChIKeyCZZYIYMFHFSYHW-OAQYLSRUSA-N
MW528.61 g/mol
LogP3.51
Rot. Bonds6

About 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379932) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379932
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc4c(c3)OCCO4)c2=O)CC1)c1ccccc1
InChIInChI=1S/C30H32N4O5/c1-21(22-5-3-2-4-6-22)17-27(35)32-13-10-30(37,11-14-32)19-33-20-31-28-24(29(33)36)9-12-34(28)23-7-8-25-26(18-23)39-16-15-38-25/h2-9,12,18,20-21,37H,10-11,13-17,19H2,1H3/t21-/m1/s1
InChIKeyCZZYIYMFHFSYHW-OAQYLSRUSA-N
XLogP3.51
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[(2,3-Dihydro-1,4-benzodioxin-6-YL)amino]-2-(4-methylpyridin-2-YL)-2,3-dihydro-1H-isoindol-1-one
CID 5308203
6-ethoxy-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 90348997
6-(2-ethoxyethoxy)-5-[[2-[[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]benzoyl]amino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 90349063
US11046681, Example 157
CID 138608224
US11046681, Example 57
CID 141668049
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridin-2-yl-3H-isoindol-1-one
CID 5309895
2-acetamido-N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]pyridine-4-carboxamide
CID 89669081
US11046681, Example 135
CID 132211692
US11046681, Example 136
CID 132211883
US11046681, Example 165
CID 138608411
US11046681, Example 151
CID 138609584
US11046681, Example 179
CID 138609590

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 177379932) is 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc4c(c3)OCCO4)c2=O)CC1)c1ccccc1.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is CZZYIYMFHFSYHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-21(22-5-3-2-4-6-22)17-27(35)32-13-10-30(37,11-14-32)19-33-20-31-28-24(29(33)36)9-12-34(28)23-7-8-25-26(18-23)39-16-15-38-25/h2-9,12,18,20-21,37H,10-11,13-17,19H2,1H3/t21-/m1/s1.
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 528.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).