3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

C29H35N3O3S — CID 166921030

IUPAC3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN(Cc1c(C=O)cccc1SCc1ccc(CNC(C2CC2)C2CC2)cc1)C1CCC(=O)NC1=O
InChIInChI=1S/C29H35N3O3S/c1-32(25-13-14-27(34)31-29(25)35)16-24-23(17-33)3-2-4-26(24)36-18-20-7-5-19(6-8-20)15-30-28(21-9-10-21)22-11-12-22/h2-8,17,21-22,25,28,30H,9-16,18H2,1H3,(H,31,34,35)
InChIKeySRXLYZSVYXDWEI-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.31
Rot. Bonds12

About 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde

3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (PubChem CID 166921030) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
PubChem CID166921030
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
SMILESCN(Cc1c(C=O)cccc1SCc1ccc(CNC(C2CC2)C2CC2)cc1)C1CCC(=O)NC1=O
InChIInChI=1S/C29H35N3O3S/c1-32(25-13-14-27(34)31-29(25)35)16-24-23(17-33)3-2-4-26(24)36-18-20-7-5-19(6-8-20)15-30-28(21-9-10-21)22-11-12-22/h2-8,17,21-22,25,28,30H,9-16,18H2,1H3,(H,31,34,35)
InChIKeySRXLYZSVYXDWEI-UHFFFAOYSA-N
XLogP4.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The IUPAC name of 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde (CID 166921030) is 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde.
What is the SMILES notation for 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The canonical SMILES for 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is CN(Cc1c(C=O)cccc1SCc1ccc(CNC(C2CC2)C2CC2)cc1)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
The InChIKey is SRXLYZSVYXDWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-32(25-13-14-27(34)31-29(25)35)16-24-23(17-33)3-2-4-26(24)36-18-20-7-5-19(6-8-20)15-30-28(21-9-10-21)22-11-12-22/h2-8,17,21-22,25,28,30H,9-16,18H2,1H3,(H,31,34,35).
What are the key properties of 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde?
3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde has a molecular weight of 505.68 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde is sourced from PubChem (CID 166921030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).