cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride

C18H29Cl3N4O3 — CID 146119530

IUPACcis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride
SMILESCc1cccc(OCC2(CNCc3nccn3C)C[C@@H](O)[C@@H](O)C2)n1.Cl.Cl.Cl
InChIInChI=1S/C18H26N4O3.3ClH/c1-13-4-3-5-17(21-13)25-12-18(8-14(23)15(24)9-18)11-19-10-16-20-6-7-22(16)2;;;/h3-7,14-15,19,23-24H,8-12H2,1-2H3;3*1H/t14-,15+,18?;;;
InChIKeyBVHOBHOBQQAKLO-XYKUOBDESA-N
MW455.81 g/mol
LogP2.06
Rot. Bonds7

About cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride

cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride (PubChem CID 146119530) has the molecular formula C18H29Cl3N4O3 and a molecular weight of 455.81 g/mol. Its IUPAC name is cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride
PubChem CID146119530
Molecular FormulaC18H29Cl3N4O3
Molecular Weight455.81 g/mol
Exact Mass454.13
IUPAC Namecis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride
SMILESCc1cccc(OCC2(CNCc3nccn3C)C[C@@H](O)[C@@H](O)C2)n1.Cl.Cl.Cl
InChIInChI=1S/C18H26N4O3.3ClH/c1-13-4-3-5-17(21-13)25-12-18(8-14(23)15(24)9-18)11-19-10-16-20-6-7-22(16)2;;;/h3-7,14-15,19,23-24H,8-12H2,1-2H3;3*1H/t14-,15+,18?;;;
InChIKeyBVHOBHOBQQAKLO-XYKUOBDESA-N
XLogP2.06
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.81
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride?
The IUPAC name of cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride (CID 146119530) is cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride.
What is the SMILES notation for cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride?
The canonical SMILES for cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride is Cc1cccc(OCC2(CNCc3nccn3C)C[C@@H](O)[C@@H](O)C2)n1.Cl.Cl.Cl.
What is the InChIKey of cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride?
The InChIKey is BVHOBHOBQQAKLO-XYKUOBDESA-N. The full InChI is InChI=1S/C18H26N4O3.3ClH/c1-13-4-3-5-17(21-13)25-12-18(8-14(23)15(24)9-18)11-19-10-16-20-6-7-22(16)2;;;/h3-7,14-15,19,23-24H,8-12H2,1-2H3;3*1H/t14-,15+,18?;;;.
What are the key properties of cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride?
cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride has a molecular weight of 455.81 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-[[(1-methylimidazol-2-yl)methylamino]methyl]-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentane-1,2-diol;trihydrochloride is sourced from PubChem (CID 146119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).