[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

C19H35N5O — CID 70742935

IUPAC[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCCn1ccnc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H35N5O/c1-3-6-24-9-5-20-19(24)15-23-13-17(18(14-23)16-25)12-22-8-4-7-21(2)10-11-22/h5,9,17-18,25H,3-4,6-8,10-16H2,1-2H3/t17-,18-/m1/s1
InChIKeySDCLTQYQHMUMOC-QZTJIDSGSA-N
MW349.52 g/mol
LogP0.97
Rot. Bonds7

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

[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70742935) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70742935
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCCn1ccnc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H35N5O/c1-3-6-24-9-5-20-19(24)15-23-13-17(18(14-23)16-25)12-22-8-4-7-21(2)10-11-22/h5,9,17-18,25H,3-4,6-8,10-16H2,1-2H3/t17-,18-/m1/s1
InChIKeySDCLTQYQHMUMOC-QZTJIDSGSA-N
XLogP0.97
TPSA47.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol (CID 70742935) is [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol is CCCn1ccnc1CN1C[C@@H](CN2CCCN(C)CC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is SDCLTQYQHMUMOC-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H35N5O/c1-3-6-24-9-5-20-19(24)15-23-13-17(18(14-23)16-25)12-22-8-4-7-21(2)10-11-22/h5,9,17-18,25H,3-4,6-8,10-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 349.52 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70742935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).