2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H37N3O2 — CID 101060426

IUPAC2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H37N3O2/c26-21-19-8-2-3-9-20(19)22(27)25(21)15-7-6-12-23-16-10-18(11-17-23)24-13-4-1-5-14-24/h18-20H,1-17H2
InChIKeySOIGUTLRBHCBHB-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.89
Rot. Bonds6

About 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 101060426) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID101060426
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C22H37N3O2/c26-21-19-8-2-3-9-20(19)22(27)25(21)15-7-6-12-23-16-10-18(11-17-23)24-13-4-1-5-14-24/h18-20H,1-17H2
InChIKeySOIGUTLRBHCBHB-UHFFFAOYSA-N
XLogP2.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 61349607
4-(4-piperidin-1-ylpiperidin-1-yl)butan-1-amine
CID 61216652
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 101060427
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
2-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 128926960
2-[3-(4-cyclopropylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 86853700
5-(4-piperidin-1-ylpiperidin-1-yl)pentanenitrile
CID 54966168
(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7099552
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
2-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 70443429

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 101060426) is 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCCN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SOIGUTLRBHCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c26-21-19-8-2-3-9-20(19)22(27)25(21)15-7-6-12-23-16-10-18(11-17-23)24-13-4-1-5-14-24/h18-20H,1-17H2.
What are the key properties of 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 375.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 101060426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).