cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol

C17H28N2O3 — CID 75367897

IUPACcis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNCC(C)C)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C17H28N2O3/c1-12(2)9-18-10-17(7-14(20)15(21)8-17)11-22-16-6-4-5-13(3)19-16/h4-6,12,14-15,18,20-21H,7-11H2,1-3H3/t14-,15+,17?
InChIKeyATVNVYJDECNEFG-FKEKPDDDSA-N
MW308.42 g/mol
LogP1.52
Rot. Bonds7

About cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol

cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol (PubChem CID 75367897) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
PubChem CID75367897
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namecis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNCC(C)C)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C17H28N2O3/c1-12(2)9-18-10-17(7-14(20)15(21)8-17)11-22-16-6-4-5-13(3)19-16/h4-6,12,14-15,18,20-21H,7-11H2,1-3H3/t14-,15+,17?
InChIKeyATVNVYJDECNEFG-FKEKPDDDSA-N
XLogP1.52
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.52
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-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol (CID 75367897) is cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol is Cc1cccc(OCC2(CNCC(C)C)C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
The InChIKey is ATVNVYJDECNEFG-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)9-18-10-17(7-14(20)15(21)8-17)11-22-16-6-4-5-13(3)19-16/h4-6,12,14-15,18,20-21H,7-11H2,1-3H3/t14-,15+,17?.
What are the key properties of cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol has a molecular weight of 308.42 g/mol, XLogP of 1.52, 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-[(2-methylpropylamino)methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).