[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate

C24H26N2O5 — CID 95601720

IUPAC[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H26N2O5/c1-16(30-24(29)21-15-17-7-3-4-8-20(17)23(28)31-21)22(27)25-18-9-11-19(12-10-18)26-13-5-2-6-14-26/h3-4,7-12,16,21H,2,5-6,13-15H2,1H3,(H,25,27)/t16-,21+/m0/s1
InChIKeyZPJOJZQKKIXLRD-HRAATJIYSA-N
MW422.48 g/mol
LogP3.33
Rot. Bonds5

About [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate

[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 95601720) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID95601720
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H26N2O5/c1-16(30-24(29)21-15-17-7-3-4-8-20(17)23(28)31-21)22(27)25-18-9-11-19(12-10-18)26-13-5-2-6-14-26/h3-4,7-12,16,21H,2,5-6,13-15H2,1H3,(H,25,27)/t16-,21+/m0/s1
InChIKeyZPJOJZQKKIXLRD-HRAATJIYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 95601721
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 40819182
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 42900253
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 25479027
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 25479036
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
2-phenoxy-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 51157992
(2R)-2-(2-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 39126898
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8606888
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 95601720) is [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate is C[C@H](OC(=O)[C@H]1Cc2ccccc2C(=O)O1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is ZPJOJZQKKIXLRD-HRAATJIYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(30-24(29)21-15-17-7-3-4-8-20(17)23(28)31-21)22(27)25-18-9-11-19(12-10-18)26-13-5-2-6-14-26/h3-4,7-12,16,21H,2,5-6,13-15H2,1H3,(H,25,27)/t16-,21+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (3R)-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 95601720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).