[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C17H30N4O2 — CID 72861188

IUPAC[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCn1ccnc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H30N4O2/c1-19-7-4-18-17(19)11-21-9-15(16(10-21)13-23)8-20-5-2-14(12-22)3-6-20/h4,7,14-16,22-23H,2-3,5-6,8-13H2,1H3/t15-,16-/m1/s1
InChIKeyKJCQDYNWOUENLG-HZPDHXFCSA-N
MW322.45 g/mol
LogP0.16
Rot. Bonds6

About [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 72861188) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID72861188
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCn1ccnc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1
InChIInChI=1S/C17H30N4O2/c1-19-7-4-18-17(19)11-21-9-15(16(10-21)13-23)8-20-5-2-14(12-22)3-6-20/h4,7,14-16,22-23H,2-3,5-6,8-13H2,1H3/t15-,16-/m1/s1
InChIKeyKJCQDYNWOUENLG-HZPDHXFCSA-N
XLogP0.16
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 72861188) is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is Cn1ccnc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1.
What is the InChIKey of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is KJCQDYNWOUENLG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-19-7-4-18-17(19)11-21-9-15(16(10-21)13-23)8-20-5-2-14(12-22)3-6-20/h4,7,14-16,22-23H,2-3,5-6,8-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 322.45 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 72861188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).