[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C17H29N5O2 — CID 72893701

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCN1CCCN(C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2CO)CC1
InChIInChI=1S/C17H29N5O2/c1-19-6-3-7-21(9-8-19)10-14-11-22(12-15(14)13-23)17(24)16-4-5-18-20(16)2/h4-5,14-15,23H,3,6-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyKISUROZXHGELAN-HUUCEWRRSA-N
MW335.45 g/mol
LogP-0.26
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 72893701) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID72893701
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCN1CCCN(C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2CO)CC1
InChIInChI=1S/C17H29N5O2/c1-19-6-3-7-21(9-8-19)10-14-11-22(12-15(14)13-23)17(24)16-4-5-18-20(16)2/h4-5,14-15,23H,3,6-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyKISUROZXHGELAN-HUUCEWRRSA-N
XLogP-0.26
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 72893701) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is CN1CCCN(C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is KISUROZXHGELAN-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-19-6-3-7-21(9-8-19)10-14-11-22(12-15(14)13-23)17(24)16-4-5-18-20(16)2/h4-5,14-15,23H,3,6-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 72893701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).