(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C34H34N2O2S — CID 22843226

IUPAC(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCOc1ccccc1C/C(=N/Cc1cccs1)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C34H34N2O2S/c1-38-32-17-9-8-11-25(32)21-33(35-22-28-16-10-20-39-28)36-23-29-30(24-36)34(19-18-31(29)37,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-17,20,29-30H,18-19,21-24H2,1H3/b35-33-/t29-,30+/m0/s1
InChIKeyVWVZTULIUMJMNM-GOMSKJHHSA-N
MW534.73 g/mol
LogP6.80
Rot. Bonds7

About (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 22843226) has the molecular formula C34H34N2O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID22843226
Molecular FormulaC34H34N2O2S
Molecular Weight534.73 g/mol
Exact Mass534.23
IUPAC Name(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCOc1ccccc1C/C(=N/Cc1cccs1)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C34H34N2O2S/c1-38-32-17-9-8-11-25(32)21-33(35-22-28-16-10-20-39-28)36-23-29-30(24-36)34(19-18-31(29)37,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-17,20,29-30H,18-19,21-24H2,1H3/b35-33-/t29-,30+/m0/s1
InChIKeyVWVZTULIUMJMNM-GOMSKJHHSA-N
XLogP6.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 22843226) is (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is COc1ccccc1C/C(=N/Cc1cccs1)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is VWVZTULIUMJMNM-GOMSKJHHSA-N. The full InChI is InChI=1S/C34H34N2O2S/c1-38-32-17-9-8-11-25(32)21-33(35-22-28-16-10-20-39-28)36-23-29-30(24-36)34(19-18-31(29)37,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-17,20,29-30H,18-19,21-24H2,1H3/b35-33-/t29-,30+/m0/s1.
What are the key properties of (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 534.73 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 22843226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).