1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

C20H26N2O3 — CID 97242798

IUPAC1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESO=C(N[C@@H]1CCc2c(O)cccc21)N[C@H]1[C@@H]2CCO[C@@H]2C12CCCC2
InChIInChI=1S/C20H26N2O3/c23-16-5-3-4-12-13(16)6-7-15(12)21-19(24)22-17-14-8-11-25-18(14)20(17)9-1-2-10-20/h3-5,14-15,17-18,23H,1-2,6-11H2,(H2,21,22,24)/t14-,15+,17-,18-/m0/s1
InChIKeyPVFQFKCSICUPAU-MVJTYMMSSA-N
MW342.44 g/mol
LogP3.03
Rot. Bonds2

About 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 97242798) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
PubChem CID97242798
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESO=C(N[C@@H]1CCc2c(O)cccc21)N[C@H]1[C@@H]2CCO[C@@H]2C12CCCC2
InChIInChI=1S/C20H26N2O3/c23-16-5-3-4-12-13(16)6-7-15(12)21-19(24)22-17-14-8-11-25-18(14)20(17)9-1-2-10-20/h3-5,14-15,17-18,23H,1-2,6-11H2,(H2,21,22,24)/t14-,15+,17-,18-/m0/s1
InChIKeyPVFQFKCSICUPAU-MVJTYMMSSA-N
XLogP3.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea with MolForge

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Related Compounds

1-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235602
1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124740660
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
1-cyano-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]cyclopentane-1-carboxamide
CID 95626540
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
1-(2-methylpyrazol-3-yl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124740069
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 98794380
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109396749
1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 99850452
4-(3-hydroxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboxamide
CID 127659184
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109380484
1-benzyl-1-(2-hydroxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109398974

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The IUPAC name of 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 97242798) is 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.
What is the SMILES notation for 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The canonical SMILES for 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is O=C(N[C@@H]1CCc2c(O)cccc21)N[C@H]1[C@@H]2CCO[C@@H]2C12CCCC2.
What is the InChIKey of 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The InChIKey is PVFQFKCSICUPAU-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-16-5-3-4-12-13(16)6-7-15(12)21-19(24)22-17-14-8-11-25-18(14)20(17)9-1-2-10-20/h3-5,14-15,17-18,23H,1-2,6-11H2,(H2,21,22,24)/t14-,15+,17-,18-/m0/s1.
What are the key properties of 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 97242798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).