2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile

C26H30N4O2 — CID 134951620

IUPAC2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
SMILESCC(C)C[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N
InChIInChI=1S/C26H30N4O2/c1-18(2)12-21(22(15-27)16-28)13-24(31)30-25(32)14-26(3,4)29(30)17-20-10-7-9-19-8-5-6-11-23(19)20/h5-11,18,21-22H,12-14,17H2,1-4H3/t21-/m0/s1
InChIKeyJVDOQUAIYPVCJA-NRFANRHFSA-N
MW430.55 g/mol
LogP4.81
Rot. Bonds7

About 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile

2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile (PubChem CID 134951620) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
PubChem CID134951620
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
SMILESCC(C)C[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N
InChIInChI=1S/C26H30N4O2/c1-18(2)12-21(22(15-27)16-28)13-24(31)30-25(32)14-26(3,4)29(30)17-20-10-7-9-19-8-5-6-11-23(19)20/h5-11,18,21-22H,12-14,17H2,1-4H3/t21-/m0/s1
InChIKeyJVDOQUAIYPVCJA-NRFANRHFSA-N
XLogP4.81
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile?
The IUPAC name of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile (CID 134951620) is 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile?
The canonical SMILES for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile is CC(C)C[C@@H](CC(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12)C(C#N)C#N.
What is the InChIKey of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile?
The InChIKey is JVDOQUAIYPVCJA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-18(2)12-21(22(15-27)16-28)13-24(31)30-25(32)14-26(3,4)29(30)17-20-10-7-9-19-8-5-6-11-23(19)20/h5-11,18,21-22H,12-14,17H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile?
2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile has a molecular weight of 430.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile is sourced from PubChem (CID 134951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).