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

C27H29N5O5S — CID 54711588

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C27H29N5O5S/c1-32(38(35,36)26-23-25(29-14-28-23)30-15-31-26)18-8-6-7-17(13-18)21(16-11-12-16)22-24(33)19-9-4-2-3-5-10-20(19)37-27(22)34/h6-8,13-16,21,33H,2-5,9-12H2,1H3,(H,28,29,30,31)
InChIKeyUZDAMSOTCGSWCC-UHFFFAOYSA-N
MW535.63 g/mol
LogP4.04
Rot. Bonds6

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (PubChem CID 54711588) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 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]-N-methyl-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
PubChem CID54711588
Molecular FormulaC27H29N5O5S
Molecular Weight535.63 g/mol
Exact Mass535.19
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
SMILESCN(c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)S(=O)(=O)c1ncnc2nc[nH]c12
InChIInChI=1S/C27H29N5O5S/c1-32(38(35,36)26-23-25(29-14-28-23)30-15-31-26)18-8-6-7-17(13-18)21(16-11-12-16)22-24(33)19-9-4-2-3-5-10-20(19)37-27(22)34/h6-8,13-16,21,33H,2-5,9-12H2,1H3,(H,28,29,30,31)
InChIKeyUZDAMSOTCGSWCC-UHFFFAOYSA-N
XLogP4.04
TPSA142.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide 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]-N-methyl-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide (CID 54711588) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide.
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]-N-methyl-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide is CN(c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)S(=O)(=O)c1ncnc2nc[nH]c12.
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]-N-methyl-7H-purine-6-sulfonamide?
The InChIKey is UZDAMSOTCGSWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-32(38(35,36)26-23-25(29-14-28-23)30-15-31-26)18-8-6-7-17(13-18)21(16-11-12-16)22-24(33)19-9-4-2-3-5-10-20(19)37-27(22)34/h6-8,13-16,21,33H,2-5,9-12H2,1H3,(H,28,29,30,31).
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]-N-methyl-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide has a molecular weight of 535.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-methyl-7H-purine-6-sulfonamide is sourced from PubChem (CID 54711588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).