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

C27H26ClN5O2 — CID 121270557

IUPAC5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
SMILESCc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIInChI=1S/C27H26ClN5O2/c1-17-6-7-29-12-22(17)24(34)32-15-27(16-32)13-31(14-27)19-9-20(11-30-10-19)33-25(35)21-5-4-18(28)8-23(21)26(33,2)3/h4-12H,13-16H2,1-3H3
InChIKeyDEFHQIQWKXXXRE-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.30
Rot. Bonds3

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

5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one (PubChem CID 121270557) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-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-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
PubChem CID121270557
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one
SMILESCc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
InChIInChI=1S/C27H26ClN5O2/c1-17-6-7-29-12-22(17)24(34)32-15-27(16-32)13-31(14-27)19-9-20(11-30-10-19)33-25(35)21-5-4-18(28)8-23(21)26(33,2)3/h4-12H,13-16H2,1-3H3
InChIKeyDEFHQIQWKXXXRE-UHFFFAOYSA-N
XLogP4.30
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-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-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one (CID 121270557) is 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-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-(4-methylpyridine-3-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-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one is Cc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
The InChIKey is DEFHQIQWKXXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-17-6-7-29-12-22(17)24(34)32-15-27(16-32)13-31(14-27)19-9-20(11-30-10-19)33-25(35)21-5-4-18(28)8-23(21)26(33,2)3/h4-12H,13-16H2,1-3H3.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one has a molecular weight of 487.99 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[2-(4-methylpyridine-3-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 121270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).