cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol

C18H28N2O3 — CID 75367893

IUPACcis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNCC2CCCC2)(COc2cccnc2)C[C@@H]1O
InChIInChI=1S/C18H28N2O3/c21-16-8-18(9-17(16)22,12-20-10-14-4-1-2-5-14)13-23-15-6-3-7-19-11-15/h3,6-7,11,14,16-17,20-22H,1-2,4-5,8-10,12-13H2/t16-,17+,18?
InChIKeyYBVSNPIJNBAHBS-JWTNVVGKSA-N
MW320.43 g/mol
LogP1.74
Rot. Bonds7

About cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol

cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol (PubChem CID 75367893) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol
PubChem CID75367893
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namecis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol
SMILESO[C@@H]1CC(CNCC2CCCC2)(COc2cccnc2)C[C@@H]1O
InChIInChI=1S/C18H28N2O3/c21-16-8-18(9-17(16)22,12-20-10-14-4-1-2-5-14)13-23-15-6-3-7-19-11-15/h3,6-7,11,14,16-17,20-22H,1-2,4-5,8-10,12-13H2/t16-,17+,18?
InChIKeyYBVSNPIJNBAHBS-JWTNVVGKSA-N
XLogP1.74
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol (CID 75367893) is cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol is O[C@@H]1CC(CNCC2CCCC2)(COc2cccnc2)C[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol?
The InChIKey is YBVSNPIJNBAHBS-JWTNVVGKSA-N. The full InChI is InChI=1S/C18H28N2O3/c21-16-8-18(9-17(16)22,12-20-10-14-4-1-2-5-14)13-23-15-6-3-7-19-11-15/h3,6-7,11,14,16-17,20-22H,1-2,4-5,8-10,12-13H2/t16-,17+,18?.
What are the key properties of cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol has a molecular weight of 320.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[(cyclopentylmethylamino)methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 75367893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).