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

C22H32N4O4 — CID 90285444

IUPAC1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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]2Oc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H32N4O4/c27-22(24-15-6-2-1-3-7-15)25-17-13-28-21-18(14-29-20(17)21)30-16-8-9-19(23-12-16)26-10-4-5-11-26/h8-9,12,15,17-18,20-21H,1-7,10-11,13-14H2,(H2,24,25,27)/t17-,18-,20+,21+/m0/s1
InChIKeyNEZARKDQNLOBRP-FMWKFLBASA-N
MW416.52 g/mol
LogP2.23
Rot. Bonds5

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

1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (PubChem CID 90285444) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
PubChem CID90285444
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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]2Oc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H32N4O4/c27-22(24-15-6-2-1-3-7-15)25-17-13-28-21-18(14-29-20(17)21)30-16-8-9-19(23-12-16)26-10-4-5-11-26/h8-9,12,15,17-18,20-21H,1-7,10-11,13-14H2,(H2,24,25,27)/t17-,18-,20+,21+/m0/s1
InChIKeyNEZARKDQNLOBRP-FMWKFLBASA-N
XLogP2.23
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
CID 90285974
methyl 4-[[(3S,3aR,6S,6aR)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
CID 90285975
1-[(3S,3aR,6S,6aS)-6-(6-bromonaphthalen-2-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 126613100
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
1-[(3S,3aR,6S,6aS)-6-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 77105108
1-[(3S,3aR,6S,6aS)-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(oxan-4-yl)urea
CID 90286052
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
3-(cyclohexylcarbamoylamino)-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 16622915
[(3R,3aR,6R,6aR)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 162805470
1-(4-hydroxycyclohexyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 75461240
1-[6-(azepan-1-yl)pyridazin-3-yl]-3-cyclohexylurea
CID 113045369

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea (CID 90285444) is 1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-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]2Oc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
The InChIKey is NEZARKDQNLOBRP-FMWKFLBASA-N. The full InChI is InChI=1S/C22H32N4O4/c27-22(24-15-6-2-1-3-7-15)25-17-13-28-21-18(14-29-20(17)21)30-16-8-9-19(23-12-16)26-10-4-5-11-26/h8-9,12,15,17-18,20-21H,1-7,10-11,13-14H2,(H2,24,25,27)/t17-,18-,20+,21+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea?
1-[(3S,3aR,6S,6aS)-6-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea has a molecular weight of 416.52 g/mol, XLogP of 2.23, 5 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-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea is sourced from PubChem (CID 90285444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).