3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

C25H29ClN4O3 — CID 130226662

IUPAC3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC12CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIInChI=1S/C25H29ClN4O3/c1-23(2,3)21-25(14-29(21)22(32)33)12-28(13-25)16-9-17(11-27-10-16)30-20(31)18-7-6-15(26)8-19(18)24(30,4)5/h6-11,21H,12-14H2,1-5H3,(H,32,33)
InChIKeyCPLZDVPJZGSJAS-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.85
Rot. Bonds2

About 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 130226662) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
PubChem CID130226662
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C1N(C(=O)O)CC12CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIInChI=1S/C25H29ClN4O3/c1-23(2,3)21-25(14-29(21)22(32)33)12-28(13-25)16-9-17(11-27-10-16)30-20(31)18-7-6-15(26)8-19(18)24(30,4)5/h6-11,21H,12-14H2,1-5H3,(H,32,33)
InChIKeyCPLZDVPJZGSJAS-UHFFFAOYSA-N
XLogP4.85
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (CID 130226662) is 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is CC(C)(C)C1N(C(=O)O)CC12CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2.
What is the InChIKey of 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is CPLZDVPJZGSJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-23(2,3)21-25(14-29(21)22(32)33)12-28(13-25)16-9-17(11-27-10-16)30-20(31)18-7-6-15(26)8-19(18)24(30,4)5/h6-11,21H,12-14H2,1-5H3,(H,32,33).
What are the key properties of 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 468.99 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 130226662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).