[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C18H31N5O2 — CID 72937241

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCN(C)CC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyKUJYVYNHEXDLIK-HZPDHXFCSA-N
MW349.48 g/mol
LogP0.43
Rot. Bonds4

About [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 72937241) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID72937241
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCN(C)CC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
InChIKeyKUJYVYNHEXDLIK-HZPDHXFCSA-N
XLogP0.43
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 72937241) is [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@H](CO)C[C@H](CN3CCCN(C)CC3)C2)n[nH]1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is KUJYVYNHEXDLIK-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)/t15-,16-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 72937241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).