4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide

C21H31N3O3 — CID 66810971

IUPAC4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide
SMILESNC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1
InChIInChI=1S/C21H31N3O3/c22-19(25)9-5-6-16-10-14-23(15-11-16)12-3-4-13-24-20(26)17-7-1-2-8-18(17)21(24)27/h1-2,7-8,16-18H,3-6,9-15H2,(H2,22,25)
InChIKeyCYMHFALCKPZSIB-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.86
Rot. Bonds9

About 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide

4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide (PubChem CID 66810971) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide
PubChem CID66810971
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide
SMILESNC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1
InChIInChI=1S/C21H31N3O3/c22-19(25)9-5-6-16-10-14-23(15-11-16)12-3-4-13-24-20(26)17-7-1-2-8-18(17)21(24)27/h1-2,7-8,16-18H,3-6,9-15H2,(H2,22,25)
InChIKeyCYMHFALCKPZSIB-UHFFFAOYSA-N
XLogP1.86
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide?
The IUPAC name of 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide (CID 66810971) is 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide.
What is the SMILES notation for 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide?
The canonical SMILES for 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide is NC(=O)CCCC1CCN(CCCCN2C(=O)C3C=CC=CC3C2=O)CC1.
What is the InChIKey of 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide?
The InChIKey is CYMHFALCKPZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c22-19(25)9-5-6-16-10-14-23(15-11-16)12-3-4-13-24-20(26)17-7-1-2-8-18(17)21(24)27/h1-2,7-8,16-18H,3-6,9-15H2,(H2,22,25).
What are the key properties of 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide?
4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide has a molecular weight of 373.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)butyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 66810971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).