4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

C29H31N5O4 — CID 143113654

IUPAC4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESCc1cc(O)c2c(c1N1CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC1)OCCO2
InChIInChI=1S/C29H31N5O4/c1-20-17-24(35)27-28(38-16-15-37-27)26(20)33-13-11-32(12-14-33)21(2)19-34(25-5-3-4-10-31-25)29(36)23-8-6-22(18-30)7-9-23/h3-10,17,21,35H,11-16,19H2,1-2H3/t21-/m1/s1
InChIKeyLWZLMNBGHPMZBJ-OAQYLSRUSA-N
MW513.60 g/mol
LogP3.60
Rot. Bonds6

About 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (PubChem CID 143113654) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
PubChem CID143113654
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESCc1cc(O)c2c(c1N1CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC1)OCCO2
InChIInChI=1S/C29H31N5O4/c1-20-17-24(35)27-28(38-16-15-37-27)26(20)33-13-11-32(12-14-33)21(2)19-34(25-5-3-4-10-31-25)29(36)23-8-6-22(18-30)7-9-23/h3-10,17,21,35H,11-16,19H2,1-2H3/t21-/m1/s1
InChIKeyLWZLMNBGHPMZBJ-OAQYLSRUSA-N
XLogP3.60
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (CID 143113654) is 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is Cc1cc(O)c2c(c1N1CCN([C@H](C)CN(C(=O)c3ccc(C#N)cc3)c3ccccn3)CC1)OCCO2.
What is the InChIKey of 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The InChIKey is LWZLMNBGHPMZBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-20-17-24(35)27-28(38-16-15-37-27)26(20)33-13-11-32(12-14-33)21(2)19-34(25-5-3-4-10-31-25)29(36)23-8-6-22(18-30)7-9-23/h3-10,17,21,35H,11-16,19H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide has a molecular weight of 513.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2R)-2-[4-(8-hydroxy-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 143113654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).