N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide

C26H29N3O4 — CID 51728404

IUPACN-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide
SMILESC[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C26H29N3O4/c1-17(19-11-8-12-20(15-19)27-24(31)18-9-4-3-5-10-18)28(2)23(30)16-29-25(32)21-13-6-7-14-22(21)26(29)33/h3-5,8-12,15,17,21-22H,6-7,13-14,16H2,1-2H3,(H,27,31)/t17-,21-,22+/m1/s1
InChIKeyKOOYBPSPEFYTKQ-YHYVQYDKSA-N
MW447.54 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide

N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide (PubChem CID 51728404) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide
PubChem CID51728404
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide
SMILESC[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C26H29N3O4/c1-17(19-11-8-12-20(15-19)27-24(31)18-9-4-3-5-10-18)28(2)23(30)16-29-25(32)21-13-6-7-14-22(21)26(29)33/h3-5,8-12,15,17,21-22H,6-7,13-14,16H2,1-2H3,(H,27,31)/t17-,21-,22+/m1/s1
InChIKeyKOOYBPSPEFYTKQ-YHYVQYDKSA-N
XLogP3.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide (CID 51728404) is N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide is C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide?
The InChIKey is KOOYBPSPEFYTKQ-YHYVQYDKSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17(19-11-8-12-20(15-19)27-24(31)18-9-4-3-5-10-18)28(2)23(30)16-29-25(32)21-13-6-7-14-22(21)26(29)33/h3-5,8-12,15,17,21-22H,6-7,13-14,16H2,1-2H3,(H,27,31)/t17-,21-,22+/m1/s1.
What are the key properties of N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide?
N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide has a molecular weight of 447.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]-methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 51728404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).