(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H24N4O5 — CID 7830185

IUPAC(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H24N4O5/c1-14(24-20(27)17-4-2-3-5-18(17)21(24)28)19(26)23-12-10-22(11-13-23)15-6-8-16(9-7-15)25(29)30/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3/t14-,17+,18+/m0/s1
InChIKeyNHMQUGWTJOIDLJ-BMGDILEWSA-N
MW412.45 g/mol
LogP1.58
Rot. Bonds4

About (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7830185) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7830185
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H24N4O5/c1-14(24-20(27)17-4-2-3-5-18(17)21(24)28)19(26)23-12-10-22(11-13-23)15-6-8-16(9-7-15)25(29)30/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3/t14-,17+,18+/m0/s1
InChIKeyNHMQUGWTJOIDLJ-BMGDILEWSA-N
XLogP1.58
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7830186
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
1-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione
CID 127038607
2-[4-(4-nitrophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630643
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 129419276
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7830185) is (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H](C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NHMQUGWTJOIDLJ-BMGDILEWSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-14(24-20(27)17-4-2-3-5-18(17)21(24)28)19(26)23-12-10-22(11-13-23)15-6-8-16(9-7-15)25(29)30/h2-3,6-9,14,17-18H,4-5,10-13H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 412.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7830185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).