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

C17H30N4O — CID 70738584

IUPAC[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCn1ccnc1CN1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H30N4O/c1-19-9-6-18-17(19)13-21-11-15(16(12-21)14-22)10-20-7-4-2-3-5-8-20/h6,9,15-16,22H,2-5,7-8,10-14H2,1H3/t15-,16-/m1/s1
InChIKeyKXKTVMZGPHACCX-HZPDHXFCSA-N
MW306.45 g/mol
LogP1.34
Rot. Bonds5

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

[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70738584) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70738584
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCn1ccnc1CN1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H30N4O/c1-19-9-6-18-17(19)13-21-11-15(16(12-21)14-22)10-20-7-4-2-3-5-8-20/h6,9,15-16,22H,2-5,7-8,10-14H2,1H3/t15-,16-/m1/s1
InChIKeyKXKTVMZGPHACCX-HZPDHXFCSA-N
XLogP1.34
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol (CID 70738584) is [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol is Cn1ccnc1CN1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is KXKTVMZGPHACCX-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H30N4O/c1-19-9-6-18-17(19)13-21-11-15(16(12-21)14-22)10-20-7-4-2-3-5-8-20/h6,9,15-16,22H,2-5,7-8,10-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 306.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70738584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).