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

C25H25ClN6O2 — CID 169004725

IUPAC5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(N2CC3(CN(C(=O)c4cnn(C)c4)C3)C2)cncc1N1C(=O)c2ccc(Cl)cc2C1C
InChIInChI=1S/C25H25ClN6O2/c1-15-21(30-11-25(12-30)13-31(14-25)23(33)17-7-28-29(3)10-17)8-27-9-22(15)32-16(2)20-6-18(26)4-5-19(20)24(32)34/h4-10,16H,11-14H2,1-3H3
InChIKeyAJTJAEMYULUCJC-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.46
Rot. Bonds3

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

5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one (PubChem CID 169004725) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one
PubChem CID169004725
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(N2CC3(CN(C(=O)c4cnn(C)c4)C3)C2)cncc1N1C(=O)c2ccc(Cl)cc2C1C
InChIInChI=1S/C25H25ClN6O2/c1-15-21(30-11-25(12-30)13-31(14-25)23(33)17-7-28-29(3)10-17)8-27-9-22(15)32-16(2)20-6-18(26)4-5-19(20)24(32)34/h4-10,16H,11-14H2,1-3H3
InChIKeyAJTJAEMYULUCJC-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S)-5-chloro-3-methyl-2-[4-methyl-5-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-3H-isoindol-1-one
CID 155297858
5-chloro-2-(6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl)-3-methyl-3H-isoindol-1-one
CID 154934904
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-3,3-dimethyl-2-[5-[4-(1-propan-2-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 155297847
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
(3S)-5-chloro-3-methyl-2-[5-(1-propan-2-ylsulfanylpiperidin-4-yl)-3-pyridinyl]-3H-isoindol-1-one
CID 146572986
2-[6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyridine-3-carbonitrile
CID 121270105
(1-methylpyrazol-4-yl)-(5-methylthiophen-2-yl)methanone
CID 43463309
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 35294940
(2,6-dimethylmorpholin-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 45147620

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one (CID 169004725) is 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one is Cc1c(N2CC3(CN(C(=O)c4cnn(C)c4)C3)C2)cncc1N1C(=O)c2ccc(Cl)cc2C1C.
What is the InChIKey of 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one?
The InChIKey is AJTJAEMYULUCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-15-21(30-11-25(12-30)13-31(14-25)23(33)17-7-28-29(3)10-17)8-27-9-22(15)32-16(2)20-6-18(26)4-5-19(20)24(32)34/h4-10,16H,11-14H2,1-3H3.
What are the key properties of 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one?
5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one has a molecular weight of 476.97 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-[4-methyl-5-[2-(1-methylpyrazole-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-3-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 169004725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).