(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide

C24H32N4O5 — CID 92697390

IUPAC(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H32N4O5/c1-3-25(4-2)22(29)16-8-7-13-26(15-16)20-12-11-17(14-21(20)28(32)33)27-23(30)18-9-5-6-10-19(18)24(27)31/h11-12,14,16,18-19H,3-10,13,15H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyFSARLZMSZOQKDF-YTQUADARSA-N
MW456.54 g/mol
LogP3.36
Rot. Bonds6

About (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide

(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 92697390) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID92697390
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CCCN(c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H32N4O5/c1-3-25(4-2)22(29)16-8-7-13-26(15-16)20-12-11-17(14-21(20)28(32)33)27-23(30)18-9-5-6-10-19(18)24(27)31/h11-12,14,16,18-19H,3-10,13,15H2,1-2H3/t16-,18-,19+/m0/s1
InChIKeyFSARLZMSZOQKDF-YTQUADARSA-N
XLogP3.36
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.36
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3332366
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98238195
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(3aR,7aS)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98227999
(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228001
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
(3aR,7aR)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697379

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide (CID 92697390) is (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)[C@H]1CCCN(c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is FSARLZMSZOQKDF-YTQUADARSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-3-25(4-2)22(29)16-8-7-13-26(15-16)20-12-11-17(14-21(20)28(32)33)27-23(30)18-9-5-6-10-19(18)24(27)31/h11-12,14,16,18-19H,3-10,13,15H2,1-2H3/t16-,18-,19+/m0/s1.
What are the key properties of (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide?
(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 92697390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).