1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

C24H29N3O5 — CID 126613273

IUPAC1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(Oc2ccccn2)c1
InChIInChI=1S/C24H29N3O5/c28-24(26-16-7-2-1-3-8-16)27-19-14-29-23-20(15-30-22(19)23)31-17-9-6-10-18(13-17)32-21-11-4-5-12-25-21/h4-6,9-13,16,19-20,22-23H,1-3,7-8,14-15H2,(H2,26,27,28)/t19-,20-,22+,23+/m0/s1
InChIKeyZCILTJACDFFZRZ-JFJDKTSWSA-N
MW439.51 g/mol
LogP3.42
Rot. Bonds6

About 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea

1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (PubChem CID 126613273) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
PubChem CID126613273
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(Oc2ccccn2)c1
InChIInChI=1S/C24H29N3O5/c28-24(26-16-7-2-1-3-8-16)27-19-14-29-23-20(15-30-22(19)23)31-17-9-6-10-18(13-17)32-21-11-4-5-12-25-21/h4-6,9-13,16,19-20,22-23H,1-3,7-8,14-15H2,(H2,26,27,28)/t19-,20-,22+,23+/m0/s1
InChIKeyZCILTJACDFFZRZ-JFJDKTSWSA-N
XLogP3.42
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (CID 126613273) is 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(Oc2ccccn2)c1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The InChIKey is ZCILTJACDFFZRZ-JFJDKTSWSA-N. The full InChI is InChI=1S/C24H29N3O5/c28-24(26-16-7-2-1-3-8-16)27-19-14-29-23-20(15-30-22(19)23)31-17-9-6-10-18(13-17)32-21-11-4-5-12-25-21/h4-6,9-13,16,19-20,22-23H,1-3,7-8,14-15H2,(H2,26,27,28)/t19-,20-,22+,23+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea has a molecular weight of 439.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6S,6aS)-6-(3-pyridin-2-yloxyphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 126613273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).