N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide

C28H29NO4 — CID 54691027

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)c1ccccc1
InChIInChI=1S/C28H29NO4/c30-26-22-13-6-1-2-7-14-23(22)33-28(32)25(26)24(18-15-16-18)20-11-8-12-21(17-20)29-27(31)19-9-4-3-5-10-19/h3-5,8-12,17-18,24,30H,1-2,6-7,13-16H2,(H,29,31)
InChIKeyRNJYBUFQCURPCZ-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.80
Rot. Bonds5

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide (PubChem CID 54691027) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide
PubChem CID54691027
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)c1ccccc1
InChIInChI=1S/C28H29NO4/c30-26-22-13-6-1-2-7-14-23(22)33-28(32)25(26)24(18-15-16-18)20-11-8-12-21(17-20)29-27(31)19-9-4-3-5-10-19/h3-5,8-12,17-18,24,30H,1-2,6-7,13-16H2,(H,29,31)
InChIKeyRNJYBUFQCURPCZ-UHFFFAOYSA-N
XLogP5.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide (CID 54691027) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide is O=C(Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)c1ccccc1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide?
The InChIKey is RNJYBUFQCURPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c30-26-22-13-6-1-2-7-14-23(22)33-28(32)25(26)24(18-15-16-18)20-11-8-12-21(17-20)29-27(31)19-9-4-3-5-10-19/h3-5,8-12,17-18,24,30H,1-2,6-7,13-16H2,(H,29,31).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide has a molecular weight of 443.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 54691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).