[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C16H28N4O — CID 70747890

IUPAC[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCCn1ccnc1CN1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C16H28N4O/c1-2-20-8-5-17-16(20)12-19-10-14(15(11-19)13-21)9-18-6-3-4-7-18/h5,8,14-15,21H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyWUSTVAOLENGDNH-HUUCEWRRSA-N
MW292.43 g/mol
LogP1.04
Rot. Bonds6

About [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70747890) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70747890
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCCn1ccnc1CN1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C16H28N4O/c1-2-20-8-5-17-16(20)12-19-10-14(15(11-19)13-21)9-18-6-3-4-7-18/h5,8,14-15,21H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyWUSTVAOLENGDNH-HUUCEWRRSA-N
XLogP1.04
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70747890) is [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is CCn1ccnc1CN1C[C@@H](CN2CCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is WUSTVAOLENGDNH-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H28N4O/c1-2-20-8-5-17-16(20)12-19-10-14(15(11-19)13-21)9-18-6-3-4-7-18/h5,8,14-15,21H,2-4,6-7,9-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 292.43 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70747890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).