5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one

C23H29ClN4O3S — CID 86343092

IUPAC5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
SMILESCC(C)S(=O)(=O)N1CCC[C@H](Nc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C23H29ClN4O3S/c1-15(2)32(30,31)27-9-5-6-17(14-27)26-18-11-19(13-25-12-18)28-22(29)20-8-7-16(24)10-21(20)23(28,3)4/h7-8,10-13,15,17,26H,5-6,9,14H2,1-4H3/t17-/m0/s1
InChIKeyWTCQGWSPLVAHEA-KRWDZBQOSA-N
MW477.03 g/mol
LogP4.24
Rot. Bonds5

About 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one

5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one (PubChem CID 86343092) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
PubChem CID86343092
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
SMILESCC(C)S(=O)(=O)N1CCC[C@H](Nc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1
InChIInChI=1S/C23H29ClN4O3S/c1-15(2)32(30,31)27-9-5-6-17(14-27)26-18-11-19(13-25-12-18)28-22(29)20-8-7-16(24)10-21(20)23(28,3)4/h7-8,10-13,15,17,26H,5-6,9,14H2,1-4H3/t17-/m0/s1
InChIKeyWTCQGWSPLVAHEA-KRWDZBQOSA-N
XLogP4.24
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86343477
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-methylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342700
5-chloro-3,3-dimethyl-2-[5-(1-methylsulfanylpiperidin-4-yl)-3-pyridinyl]isoindol-1-one
CID 146573492
2-[4-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 177144442
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009
5-chloro-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
CID 166944653
4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide
CID 146222038
5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The IUPAC name of 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one (CID 86343092) is 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one.
What is the SMILES notation for 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The canonical SMILES for 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one is CC(C)S(=O)(=O)N1CCC[C@H](Nc2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)C1.
What is the InChIKey of 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
The InChIKey is WTCQGWSPLVAHEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-15(2)32(30,31)27-9-5-6-17(14-27)26-18-11-19(13-25-12-18)28-22(29)20-8-7-16(24)10-21(20)23(28,3)4/h7-8,10-13,15,17,26H,5-6,9,14H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one?
5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one has a molecular weight of 477.03 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-dimethyl-2-[5-[[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]amino]-3-pyridinyl]isoindol-1-one is sourced from PubChem (CID 86343092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).