3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one

C27H39N5O3 — CID 155903608

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one
SMILESCC(C)Cn1cc(C2CC(=O)N(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)CN2)cn1
InChIInChI=1S/C27H39N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,15,17,20-21,24,28,35H,9-14,16,18-19H2,1-3H3/t21-,24?/m1/s1
InChIKeyCXBAYCZXUOIZDS-CILPGNKCSA-N
MW481.64 g/mol
LogP2.91
Rot. Bonds8

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one (PubChem CID 155903608) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one
PubChem CID155903608
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one
SMILESCC(C)Cn1cc(C2CC(=O)N(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)CN2)cn1
InChIInChI=1S/C27H39N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,15,17,20-21,24,28,35H,9-14,16,18-19H2,1-3H3/t21-,24?/m1/s1
InChIKeyCXBAYCZXUOIZDS-CILPGNKCSA-N
XLogP2.91
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one with MolForge

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Related Compounds

US11807646, Example 329
CID 149904760
US10617680, Example 194
CID 155295437
US10766903, Example 40
CID 155903607
US11053213, Example 109
CID 134218662
(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione
CID 164639088
US10766903, Example 154
CID 155903644
US10766903, Example 170
CID 155903659
3-(4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 72127349
N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 86957593
(3S)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776181
(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776182
(3S)-3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776183

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one (CID 155903608) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one is CC(C)Cn1cc(C2CC(=O)N(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)CN2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one?
The InChIKey is CXBAYCZXUOIZDS-CILPGNKCSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,15,17,20-21,24,28,35H,9-14,16,18-19H2,1-3H3/t21-,24?/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one has a molecular weight of 481.64 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 155903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).