N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide

C27H29N3O5 — CID 74962129

IUPACN-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide
SMILESCN1C(=O)C2C(C1=O)C13CCCCCCC1=CC2(NC(=O)c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIInChI=1S/C27H29N3O5/c1-29-22(32)17-19(24(29)34)27(28-21(31)15-10-6-5-7-11-15)14-16-12-8-3-4-9-13-26(16,17)18-20(27)25(35)30(2)23(18)33/h5-7,10-11,14,17-20H,3-4,8-9,12-13H2,1-2H3,(H,28,31)
InChIKeyFXIVOISBDGFARU-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.91
Rot. Bonds2

About N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide

N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide (PubChem CID 74962129) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide.

Molecular Properties

Compound NameN-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide
PubChem CID74962129
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC NameN-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide
SMILESCN1C(=O)C2C(C1=O)C13CCCCCCC1=CC2(NC(=O)c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIInChI=1S/C27H29N3O5/c1-29-22(32)17-19(24(29)34)27(28-21(31)15-10-6-5-7-11-15)14-16-12-8-3-4-9-13-26(16,17)18-20(27)25(35)30(2)23(18)33/h5-7,10-11,14,17-20H,3-4,8-9,12-13H2,1-2H3,(H,28,31)
InChIKeyFXIVOISBDGFARU-UHFFFAOYSA-N
XLogP1.91
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide?
The IUPAC name of N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide (CID 74962129) is N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide.
What is the SMILES notation for N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide?
The canonical SMILES for N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide is CN1C(=O)C2C(C1=O)C13CCCCCCC1=CC2(NC(=O)c1ccccc1)C1C(=O)N(C)C(=O)C13.
What is the InChIKey of N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide?
The InChIKey is FXIVOISBDGFARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-29-22(32)17-19(24(29)34)27(28-21(31)15-10-6-5-7-11-15)14-16-12-8-3-4-9-13-26(16,17)18-20(27)25(35)30(2)23(18)33/h5-7,10-11,14,17-20H,3-4,8-9,12-13H2,1-2H3,(H,28,31).
What are the key properties of N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide?
N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide has a molecular weight of 475.55 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide is sourced from PubChem (CID 74962129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).