N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide

C25H33N3O3 — CID 3479718

IUPACN-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide
SMILESCC1=CC(C)(C)N(C(=O)NC(C)N2C(=O)C3CCCCC3C2=O)c2cc(C)c(C)cc21
InChIInChI=1S/C25H33N3O3/c1-14-11-20-16(3)13-25(5,6)28(21(20)12-15(14)2)24(31)26-17(4)27-22(29)18-9-7-8-10-19(18)23(27)30/h11-13,17-19H,7-10H2,1-6H3,(H,26,31)
InChIKeyMLIZIWCWBQOBSO-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.54
Rot. Bonds2

About N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide

N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide (PubChem CID 3479718) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide
PubChem CID3479718
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide
SMILESCC1=CC(C)(C)N(C(=O)NC(C)N2C(=O)C3CCCCC3C2=O)c2cc(C)c(C)cc21
InChIInChI=1S/C25H33N3O3/c1-14-11-20-16(3)13-25(5,6)28(21(20)12-15(14)2)24(31)26-17(4)27-22(29)18-9-7-8-10-19(18)23(27)30/h11-13,17-19H,7-10H2,1-6H3,(H,26,31)
InChIKeyMLIZIWCWBQOBSO-UHFFFAOYSA-N
XLogP4.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide?
The IUPAC name of N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide (CID 3479718) is N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide?
The canonical SMILES for N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide is CC1=CC(C)(C)N(C(=O)NC(C)N2C(=O)C3CCCCC3C2=O)c2cc(C)c(C)cc21.
What is the InChIKey of N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide?
The InChIKey is MLIZIWCWBQOBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-14-11-20-16(3)13-25(5,6)28(21(20)12-15(14)2)24(31)26-17(4)27-22(29)18-9-7-8-10-19(18)23(27)30/h11-13,17-19H,7-10H2,1-6H3,(H,26,31).
What are the key properties of N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide?
N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethyl]-2,2,4,6,7-pentamethylquinoline-1-carboxamide is sourced from PubChem (CID 3479718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).