2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one

C22H22N4O3S — CID 146546228

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-c4ncc[nH]4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H22N4O3S/c1-13(14-3-4-14)26-12-17-9-16(11-19(30(2,28)29)20(17)22(26)27)15-5-6-23-18(10-15)21-24-7-8-25-21/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyDMNDZIVQGRLGGD-ZDUSSCGKSA-N
MW422.51 g/mol
LogP3.30
Rot. Bonds5

About 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546228) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID146546228
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-c4ncc[nH]4)c3)cc(S(C)(=O)=O)c2C1=O
InChIInChI=1S/C22H22N4O3S/c1-13(14-3-4-14)26-12-17-9-16(11-19(30(2,28)29)20(17)22(26)27)15-5-6-23-18(10-15)21-24-7-8-25-21/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyDMNDZIVQGRLGGD-ZDUSSCGKSA-N
XLogP3.30
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546228) is 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is C[C@@H](C1CC1)N1Cc2cc(-c3ccnc(-c4ncc[nH]4)c3)cc(S(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is DMNDZIVQGRLGGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(14-3-4-14)26-12-17-9-16(11-19(30(2,28)29)20(17)22(26)27)15-5-6-23-18(10-15)21-24-7-8-25-21/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 422.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-(1H-imidazol-2-yl)-4-pyridinyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).