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

C18H28N2O4 — CID 75367900

IUPACcis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNC3CCOCC3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C18H28N2O4/c1-13-3-2-4-17(20-13)24-12-18(9-15(21)16(22)10-18)11-19-14-5-7-23-8-6-14/h2-4,14-16,19,21-22H,5-12H2,1H3/t15-,16+,18?
InChIKeyULUUMTUAMVZZKV-BYICEURKSA-N
MW336.43 g/mol
LogP1.04
Rot. Bonds6

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

cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol (PubChem CID 75367900) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol
PubChem CID75367900
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namecis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol
SMILESCc1cccc(OCC2(CNC3CCOCC3)C[C@@H](O)[C@@H](O)C2)n1
InChIInChI=1S/C18H28N2O4/c1-13-3-2-4-17(20-13)24-12-18(9-15(21)16(22)10-18)11-19-14-5-7-23-8-6-14/h2-4,14-16,19,21-22H,5-12H2,1H3/t15-,16+,18?
InChIKeyULUUMTUAMVZZKV-BYICEURKSA-N
XLogP1.04
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol (CID 75367900) is cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol is Cc1cccc(OCC2(CNC3CCOCC3)C[C@@H](O)[C@@H](O)C2)n1.
What is the InChIKey of cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol?
The InChIKey is ULUUMTUAMVZZKV-BYICEURKSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13-3-2-4-17(20-13)24-12-18(9-15(21)16(22)10-18)11-19-14-5-7-23-8-6-14/h2-4,14-16,19,21-22H,5-12H2,1H3/t15-,16+,18?.
What are the key properties of cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol has a molecular weight of 336.43 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-[(6-methyl-2-pyridinyl)oxymethyl]-4-[(oxan-4-ylamino)methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 75367900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).