5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one

C25H25ClN6O2 — CID 121270219

IUPAC5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
InChIInChI=1S/C25H25ClN6O2/c1-24(2)21-6-17(26)4-5-20(21)23(34)32(24)19-7-18(9-27-10-19)30-12-25(13-30)14-31(15-25)22(33)16-8-28-29(3)11-16/h4-11H,12-15H2,1-3H3
InChIKeyXPPRAIYPPOVBQQ-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.33
Rot. Bonds3

About 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one (PubChem CID 121270219) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
PubChem CID121270219
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
SMILESCn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
InChIInChI=1S/C25H25ClN6O2/c1-24(2)21-6-17(26)4-5-20(21)23(34)32(24)19-7-18(9-27-10-19)30-12-25(13-30)14-31(15-25)22(33)16-8-28-29(3)11-16/h4-11H,12-15H2,1-3H3
InChIKeyXPPRAIYPPOVBQQ-UHFFFAOYSA-N
XLogP3.33
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one (CID 121270219) is 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one is Cn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
The InChIKey is XPPRAIYPPOVBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-24(2)21-6-17(26)4-5-20(21)23(34)32(24)19-7-18(9-27-10-19)30-12-25(13-30)14-31(15-25)22(33)16-8-28-29(3)11-16/h4-11H,12-15H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one has a molecular weight of 476.97 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 121270219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).