3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

C25H32INO2 — CID 163576256

IUPAC3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1ccc([C@H](O)c2c(C(C)C)nc3c(c2I)C(O)CC2(CCC2)C3)cc1
InChIInChI=1S/C25H32INO2/c1-14(2)16-6-8-17(9-7-16)24(29)21-22(26)20-18(27-23(21)15(3)4)12-25(10-5-11-25)13-19(20)28/h6-9,14-15,19,24,28-29H,5,10-13H2,1-4H3/t19?,24-/m0/s1
InChIKeyDCCFPJRKJAMAEJ-WIIYFNMSSA-N
MW505.44 g/mol
LogP6.16
Rot. Bonds4

About 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol

3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (PubChem CID 163576256) has the molecular formula C25H32INO2 and a molecular weight of 505.44 g/mol. Its IUPAC name is 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
PubChem CID163576256
Molecular FormulaC25H32INO2
Molecular Weight505.44 g/mol
Exact Mass505.15
IUPAC Name3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
SMILESCC(C)c1ccc([C@H](O)c2c(C(C)C)nc3c(c2I)C(O)CC2(CCC2)C3)cc1
InChIInChI=1S/C25H32INO2/c1-14(2)16-6-8-17(9-7-16)24(29)21-22(26)20-18(27-23(21)15(3)4)12-25(10-5-11-25)13-19(20)28/h6-9,14-15,19,24,28-29H,5,10-13H2,1-4H3/t19?,24-/m0/s1
InChIKeyDCCFPJRKJAMAEJ-WIIYFNMSSA-N
XLogP6.16
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The IUPAC name of 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol (CID 163576256) is 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol.
What is the SMILES notation for 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The canonical SMILES for 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is CC(C)c1ccc([C@H](O)c2c(C(C)C)nc3c(c2I)C(O)CC2(CCC2)C3)cc1.
What is the InChIKey of 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
The InChIKey is DCCFPJRKJAMAEJ-WIIYFNMSSA-N. The full InChI is InChI=1S/C25H32INO2/c1-14(2)16-6-8-17(9-7-16)24(29)21-22(26)20-18(27-23(21)15(3)4)12-25(10-5-11-25)13-19(20)28/h6-9,14-15,19,24,28-29H,5,10-13H2,1-4H3/t19?,24-/m0/s1.
What are the key properties of 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol?
3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol has a molecular weight of 505.44 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-hydroxy-(4-propan-2-ylphenyl)methyl]-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol is sourced from PubChem (CID 163576256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).