N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide

C18H18ClN3O4 — CID 7812731

IUPACN'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18ClN3O4/c1-10(22-17(25)13-4-2-3-5-14(13)18(22)26)15(23)20-21-16(24)11-6-8-12(19)9-7-11/h2-3,6-10,13-14H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1
InChIKeyNZGSVIUALPKHDV-LEWSCRJBSA-N
MW375.81 g/mol
LogP1.44
Rot. Bonds3

About N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide

N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide (PubChem CID 7812731) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide
PubChem CID7812731
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18ClN3O4/c1-10(22-17(25)13-4-2-3-5-14(13)18(22)26)15(23)20-21-16(24)11-6-8-12(19)9-7-11/h2-3,6-10,13-14H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1
InChIKeyNZGSVIUALPKHDV-LEWSCRJBSA-N
XLogP1.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide
CID 6600067
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 124838379
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846016
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929536
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide (CID 7812731) is N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide is C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide?
The InChIKey is NZGSVIUALPKHDV-LEWSCRJBSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-10(22-17(25)13-4-2-3-5-14(13)18(22)26)15(23)20-21-16(24)11-6-8-12(19)9-7-11/h2-3,6-10,13-14H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1.
What are the key properties of N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide?
N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide has a molecular weight of 375.81 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide is sourced from PubChem (CID 7812731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).