ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium

C21H28N2OY-2 — CID 58125203

IUPACethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium
SMILES[CH2-]C.[CH2-]Nc1ccc(CC2CCC(C(O)c3cccnc3)C2)cc1.[Y]
InChIInChI=1S/C19H23N2O.C2H5.Y/c1-20-18-8-5-14(6-9-18)11-15-4-7-16(12-15)19(22)17-3-2-10-21-13-17;1-2;/h2-3,5-6,8-10,13,15-16,19-20,22H,1,4,7,11-12H2;1H2,2H3;/q2*-1;
InChIKeyCDZFRNDHJFXPQU-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.82
Rot. Bonds5

About ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium

ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium (PubChem CID 58125203) has the molecular formula C21H28N2OY-2 and a molecular weight of 413.37 g/mol. Its IUPAC name is ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium.

Molecular Properties

Compound Nameethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium
PubChem CID58125203
Molecular FormulaC21H28N2OY-2
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Nameethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium
SMILES[CH2-]C.[CH2-]Nc1ccc(CC2CCC(C(O)c3cccnc3)C2)cc1.[Y]
InChIInChI=1S/C19H23N2O.C2H5.Y/c1-20-18-8-5-14(6-9-18)11-15-4-7-16(12-15)19(22)17-3-2-10-21-13-17;1-2;/h2-3,5-6,8-10,13,15-16,19-20,22H,1,4,7,11-12H2;1H2,2H3;/q2*-1;
InChIKeyCDZFRNDHJFXPQU-UHFFFAOYSA-N
XLogP4.82
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(1S)-3-[(4-iodophenyl)methyl]cyclopentyl]-pyridin-3-ylmethanol
CID 158186388
4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 160853639
1-(3-ethylcyclopentyl)-N-methyl-1-pyridin-3-ylmethanamine
CID 65410433
N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 58126616
4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
CID 159902440
2-cyclopropyl-2-methoxy-1-pyridin-3-ylethanol
CID 116712495
(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
CID 159663576
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050
cyclohex-3-en-1-yl(pyridin-3-yl)methanol
CID 63899340
2-cyclohexyl-1-pyridin-3-ylethanol
CID 22768104
2-[[1-[4-(cyclohexylmethylsulfamoylamino)phenyl]-2-methylpropan-2-yl]amino]-1-pyridin-3-ylethanol
CID 22326558
N-[cyclopropyl(pyridin-3-yl)methyl]ethanamine
CID 60923514

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium?
The IUPAC name of ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium (CID 58125203) is ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium.
What is the SMILES notation for ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium?
The canonical SMILES for ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium is [CH2-]C.[CH2-]Nc1ccc(CC2CCC(C(O)c3cccnc3)C2)cc1.[Y].
What is the InChIKey of ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium?
The InChIKey is CDZFRNDHJFXPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O.C2H5.Y/c1-20-18-8-5-14(6-9-18)11-15-4-7-16(12-15)19(22)17-3-2-10-21-13-17;1-2;/h2-3,5-6,8-10,13,15-16,19-20,22H,1,4,7,11-12H2;1H2,2H3;/q2*-1;.
What are the key properties of ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium?
ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium has a molecular weight of 413.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium is sourced from PubChem (CID 58125203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).