2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one

C22H26N4O3 — CID 44556309

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cc(C(=O)N3CCNCC3)no2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H26N4O3/c1-13-9-16(10-17-12-26(22(28)20(13)17)14(2)15-3-4-15)19-11-18(24-29-19)21(27)25-7-5-23-6-8-25/h9-11,14-15,23H,3-8,12H2,1-2H3/t14-/m0/s1
InChIKeyNVQFXXWZXZOXTB-AWEZNQCLSA-N
MW394.48 g/mol
LogP2.45
Rot. Bonds4

About 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one (PubChem CID 44556309) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one
PubChem CID44556309
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cc(C(=O)N3CCNCC3)no2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H26N4O3/c1-13-9-16(10-17-12-26(22(28)20(13)17)14(2)15-3-4-15)19-11-18(24-29-19)21(27)25-7-5-23-6-8-25/h9-11,14-15,23H,3-8,12H2,1-2H3/t14-/m0/s1
InChIKeyNVQFXXWZXZOXTB-AWEZNQCLSA-N
XLogP2.45
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.45
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]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one (CID 44556309) is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one is Cc1cc(-c2cc(C(=O)N3CCNCC3)no2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one?
The InChIKey is NVQFXXWZXZOXTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-9-16(10-17-12-26(22(28)20(13)17)14(2)15-3-4-15)19-11-18(24-29-19)21(27)25-7-5-23-6-8-25/h9-11,14-15,23H,3-8,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(piperazine-1-carbonyl)-1,2-oxazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 44556309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).