1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione

C33H43N3O6 — CID 154973997

IUPAC1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione
SMILESCC1CCC[C@H](N2C(=O)C=CC2=O)CCCCC(N2C(=O)C=CC2=O)CCCCC(CN2C(=O)C=CC2=O)CC2CC12
InChIInChI=1S/C33H43N3O6/c1-22-7-6-12-26(36-32(41)17-18-33(36)42)11-5-4-10-25(35-30(39)15-16-31(35)40)9-3-2-8-23(19-24-20-27(22)24)21-34-28(37)13-14-29(34)38/h13-18,22-27H,2-12,19-21H2,1H3/t22?,23?,24?,25?,26-,27?/m1/s1
InChIKeyOXGWNDWNVQJVQD-VUGMCHLHSA-N
MW577.72 g/mol
LogP4.08
Rot. Bonds4

About 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione

1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione (PubChem CID 154973997) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione
PubChem CID154973997
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione
SMILESCC1CCC[C@H](N2C(=O)C=CC2=O)CCCCC(N2C(=O)C=CC2=O)CCCCC(CN2C(=O)C=CC2=O)CC2CC12
InChIInChI=1S/C33H43N3O6/c1-22-7-6-12-26(36-32(41)17-18-33(36)42)11-5-4-10-25(35-30(39)15-16-31(35)40)9-3-2-8-23(19-24-20-27(22)24)21-34-28(37)13-14-29(34)38/h13-18,22-27H,2-12,19-21H2,1H3/t22?,23?,24?,25?,26-,27?/m1/s1
InChIKeyOXGWNDWNVQJVQD-VUGMCHLHSA-N
XLogP4.08
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione (CID 154973997) is 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione is CC1CCC[C@H](N2C(=O)C=CC2=O)CCCCC(N2C(=O)C=CC2=O)CCCCC(CN2C(=O)C=CC2=O)CC2CC12.
What is the InChIKey of 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione?
The InChIKey is OXGWNDWNVQJVQD-VUGMCHLHSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-22-7-6-12-26(36-32(41)17-18-33(36)42)11-5-4-10-25(35-30(39)15-16-31(35)40)9-3-2-8-23(19-24-20-27(22)24)21-34-28(37)13-14-29(34)38/h13-18,22-27H,2-12,19-21H2,1H3/t22?,23?,24?,25?,26-,27?/m1/s1.
What are the key properties of 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione?
1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione has a molecular weight of 577.72 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(13R)-8,13-bis(2,5-dioxopyrrol-1-yl)-17-methyl-3-bicyclo[16.1.0]nonadecanyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 154973997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).