1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C23H38N4O3 — CID 101060427

IUPAC1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCCCN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C23H38N4O3/c24-22(30)23(26-13-4-1-5-14-26)10-16-25(17-11-23)12-6-7-15-27-20(28)18-8-2-3-9-19(18)21(27)29/h18-19H,1-17H2,(H2,24,30)
InChIKeyFQYNQHKAKVCPGW-UHFFFAOYSA-N
MW418.58 g/mol
LogP1.75
Rot. Bonds7

About 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 101060427) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID101060427
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCCCN2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C23H38N4O3/c24-22(30)23(26-13-4-1-5-14-26)10-16-25(17-11-23)12-6-7-15-27-20(28)18-8-2-3-9-19(18)21(27)29/h18-19H,1-17H2,(H2,24,30)
InChIKeyFQYNQHKAKVCPGW-UHFFFAOYSA-N
XLogP1.75
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-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

2-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 101060426
2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 61349607
1-piperidin-1-ylcyclobutane-1-carboxamide
CID 175176421
cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 21127187
4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979570
1-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 710213
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 167997962
(3aR,7aR)-2-(piperidin-1-ylmethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7099552
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 101060427) is 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(CCCCN2C(=O)C3CCCCC3C2=O)CC1.
What is the InChIKey of 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is FQYNQHKAKVCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c24-22(30)23(26-13-4-1-5-14-26)10-16-25(17-11-23)12-6-7-15-27-20(28)18-8-2-3-9-19(18)21(27)29/h18-19H,1-17H2,(H2,24,30).
What are the key properties of 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 101060427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).