[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium

C23H32ClN2O3+ — CID 7289418

IUPAC[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium
SMILESCOC(=O)[C@H](CC(C)C)[NH2+][C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3/c1-15(2)14-20(23(28)29-3)25-21-18-6-4-5-7-19(18)22(27)26(21)13-12-16-8-10-17(24)11-9-16/h8-11,15,20-21,25H,4-7,12-14H2,1-3H3/p+1/t20-,21-/m0/s1
InChIKeyKPWFZCOSBPOYEH-SFTDATJTSA-O
MW419.97 g/mol
LogP3.07
Rot. Bonds8

About [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium

[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium (PubChem CID 7289418) has the molecular formula C23H32ClN2O3+ and a molecular weight of 419.97 g/mol. Its IUPAC name is [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium
PubChem CID7289418
Molecular FormulaC23H32ClN2O3+
Molecular Weight419.97 g/mol
Exact Mass419.21
IUPAC Name[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium
SMILESCOC(=O)[C@H](CC(C)C)[NH2+][C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C23H31ClN2O3/c1-15(2)14-20(23(28)29-3)25-21-18-6-4-5-7-19(18)22(27)26(21)13-12-16-8-10-17(24)11-9-16/h8-11,15,20-21,25H,4-7,12-14H2,1-3H3/p+1/t20-,21-/m0/s1
InChIKeyKPWFZCOSBPOYEH-SFTDATJTSA-O
XLogP3.07
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.97
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium with MolForge

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Related Compounds

(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(2S,3S)-methyl 2-(1-(4-chlorophenyl)-2-isopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49862885
(2S,3S)-methyl 2-(1-(4-chlorophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 49862925
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122189329
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2190921
methyl N-[3-(4-chlorophenyl)acryloyl]leucinate
CID 5738090
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498861
methyl (2S,3S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 76323962
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(2-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122189328
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(4-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122189330
(2S,3R)-methyl 2-(3-(4-chlorobenzyl)ureido)-3-methylpentanoate
CID 664403
methyl (2S)-2-[[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122691057

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium?
The IUPAC name of [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium (CID 7289418) is [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium?
The canonical SMILES for [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium is COC(=O)[C@H](CC(C)C)[NH2+][C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium?
The InChIKey is KPWFZCOSBPOYEH-SFTDATJTSA-O. The full InChI is InChI=1S/C23H31ClN2O3/c1-15(2)14-20(23(28)29-3)25-21-18-6-4-5-7-19(18)22(27)26(21)13-12-16-8-10-17(24)11-9-16/h8-11,15,20-21,25H,4-7,12-14H2,1-3H3/p+1/t20-,21-/m0/s1.
What are the key properties of [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium?
[(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 419.97 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-(4-chlorophenyl)ethyl]-3-oxo-4,5,6,7-tetrahydro-1H-isoindol-1-yl]-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 7289418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).