2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide

C28H31N3O3 — CID 92845510

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C28H31N3O3/c32-26(19-31-27(33)24-9-3-4-10-25(24)28(31)34)29-17-22-7-1-2-8-23(22)21-13-11-20(12-14-21)18-30-15-5-6-16-30/h1-4,7-8,11-14,24-25H,5-6,9-10,15-19H2,(H,29,32)/t24-,25-/m1/s1
InChIKeyLWFTUBZRLAGGEQ-JWQCQUIFSA-N
MW457.57 g/mol
LogP3.52
Rot. Bonds7

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 92845510) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide
PubChem CID92845510
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C28H31N3O3/c32-26(19-31-27(33)24-9-3-4-10-25(24)28(31)34)29-17-22-7-1-2-8-23(22)21-13-11-20(12-14-21)18-30-15-5-6-16-30/h1-4,7-8,11-14,24-25H,5-6,9-10,15-19H2,(H,29,32)/t24-,25-/m1/s1
InChIKeyLWFTUBZRLAGGEQ-JWQCQUIFSA-N
XLogP3.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 42944706
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 51232557
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31642687
2-methyl-N-[2-oxo-2-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methylamino]ethyl]butanamide
CID 55940350
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 17466380
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43044215
N-[3-[2-oxo-2-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methylamino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55618585
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
N-[2-oxo-2-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methylamino]ethyl]cyclopentanecarboxamide
CID 86883256
4-(3-propyl-1,2,4-oxadiazol-5-yl)-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]butanamide
CID 55823394
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide (CID 92845510) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide is O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is LWFTUBZRLAGGEQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-26(19-31-27(33)24-9-3-4-10-25(24)28(31)34)29-17-22-7-1-2-8-23(22)21-13-11-20(12-14-21)18-30-15-5-6-16-30/h1-4,7-8,11-14,24-25H,5-6,9-10,15-19H2,(H,29,32)/t24-,25-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 92845510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).