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

C24H30N2O4 — CID 54691154

IUPAC1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C24H30N2O4/c1-2-25-24(29)26-17-9-7-8-16(14-17)20(15-12-13-15)21-22(27)18-10-5-3-4-6-11-19(18)30-23(21)28/h7-9,14-15,20,27H,2-6,10-13H2,1H3,(H2,25,26,29)
InChIKeyYWTKOYWBOSNAGR-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.69
Rot. Bonds5

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

1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea (PubChem CID 54691154) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea
PubChem CID54691154
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C24H30N2O4/c1-2-25-24(29)26-17-9-7-8-16(14-17)20(15-12-13-15)21-22(27)18-10-5-3-4-6-11-19(18)30-23(21)28/h7-9,14-15,20,27H,2-6,10-13H2,1H3,(H2,25,26,29)
InChIKeyYWTKOYWBOSNAGR-UHFFFAOYSA-N
XLogP4.69
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea (CID 54691154) is 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1.
What is the InChIKey of 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea?
The InChIKey is YWTKOYWBOSNAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-2-25-24(29)26-17-9-7-8-16(14-17)20(15-12-13-15)21-22(27)18-10-5-3-4-6-11-19(18)30-23(21)28/h7-9,14-15,20,27H,2-6,10-13H2,1H3,(H2,25,26,29).
What are the key properties of 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea?
1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea has a molecular weight of 410.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea is sourced from PubChem (CID 54691154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).