CID 157461920

C18H27B2NO2 — CID 157461920

IUPAC—
SMILESO[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccccc2)C1.[B].[B]
InChIInChI=1S/C18H27NO2.2B/c20-16-10-12-19(14-16)17-8-4-5-9-18(17)21-13-11-15-6-2-1-3-7-15;;/h1-3,6-7,16-18,20H,4-5,8-14H2;;/t16-,17-,18-;;/m1../s1
InChIKeyUQXAONNOKMNDSY-YMOMNUMFSA-N
MW311.04 g/mol
LogP1.86
Rot. Bonds5

About CID 157461920

CID 157461920 (PubChem CID 157461920) has the molecular formula C18H27B2NO2 and a molecular weight of 311.04 g/mol.

Molecular Properties

Compound NameCID 157461920
PubChem CID157461920
Molecular FormulaC18H27B2NO2
Molecular Weight311.04 g/mol
Exact Mass311.22
IUPAC Name—
SMILESO[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccccc2)C1.[B].[B]
InChIInChI=1S/C18H27NO2.2B/c20-16-10-12-19(14-16)17-8-4-5-9-18(17)21-13-11-15-6-2-1-3-7-15;;/h1-3,6-7,16-18,20H,4-5,8-14H2;;/t16-,17-,18-;;/m1../s1
InChIKeyUQXAONNOKMNDSY-YMOMNUMFSA-N
XLogP1.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.04
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
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(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1R)-2-[3-(4-methoxyphenyl)propoxy]cycloheptyl]pyrrolidin-3-ol
CID 143380226
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
cis-(1R,2S)-2-(2-phenylethoxy)cyclohexan-1-ol
CID 59987763
1-[(2S)-2-(2-indol-1-ylethoxy)cyclohexyl]pyrrolidin-3-ol
CID 59679746
(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59432629
(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
CID 159931128

Frequently Asked Questions

What is the IUPAC name of CID 157461920?
The IUPAC name of CID 157461920 (CID 157461920) is not available.
What is the SMILES notation for CID 157461920?
The canonical SMILES for CID 157461920 is O[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccccc2)C1.[B].[B].
What is the InChIKey of CID 157461920?
The InChIKey is UQXAONNOKMNDSY-YMOMNUMFSA-N. The full InChI is InChI=1S/C18H27NO2.2B/c20-16-10-12-19(14-16)17-8-4-5-9-18(17)21-13-11-15-6-2-1-3-7-15;;/h1-3,6-7,16-18,20H,4-5,8-14H2;;/t16-,17-,18-;;/m1../s1.
What are the key properties of CID 157461920?
CID 157461920 has a molecular weight of 311.04 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157461920 is sourced from PubChem (CID 157461920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).