2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine

C28H39N3O3 — CID 70064302

IUPAC2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine
SMILESCC(C)N(/C(N)=N/c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)C(C)C
InChIInChI=1S/C28H39N3O3/c1-17(2)31(18(3)4)28(29)30-21-11-9-10-20(16-21)24(19-14-15-19)25-26(32)22-12-7-5-6-8-13-23(22)34-27(25)33/h9-11,16-19,24,32H,5-8,12-15H2,1-4H3,(H2,29,30)
InChIKeyOPMBZVYSYUYOKL-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.61
Rot. Bonds6

About 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine

2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine (PubChem CID 70064302) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine
PubChem CID70064302
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine
SMILESCC(C)N(/C(N)=N/c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)C(C)C
InChIInChI=1S/C28H39N3O3/c1-17(2)31(18(3)4)28(29)30-21-11-9-10-20(16-21)24(19-14-15-19)25-26(32)22-12-7-5-6-8-13-23(22)34-27(25)33/h9-11,16-19,24,32H,5-8,12-15H2,1-4H3,(H2,29,30)
InChIKeyOPMBZVYSYUYOKL-UHFFFAOYSA-N
XLogP5.61
TPSA92.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine?
The IUPAC name of 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine (CID 70064302) is 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine?
The canonical SMILES for 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine is CC(C)N(/C(N)=N/c1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1)C(C)C.
What is the InChIKey of 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine?
The InChIKey is OPMBZVYSYUYOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-17(2)31(18(3)4)28(29)30-21-11-9-10-20(16-21)24(19-14-15-19)25-26(32)22-12-7-5-6-8-13-23(22)34-27(25)33/h9-11,16-19,24,32H,5-8,12-15H2,1-4H3,(H2,29,30).
What are the key properties of 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine?
2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine has a molecular weight of 465.64 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1,1-di(propan-2-yl)guanidine is sourced from PubChem (CID 70064302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).