1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C18H30N4O3 — CID 72903893

IUPAC1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@@H](CN3CCOCC3)C[C@H](CO)C2)c1
InChIInChI=1S/C18H30N4O3/c1-15-9-19-22(10-15)3-2-18(24)21-12-16(8-17(13-21)14-23)11-20-4-6-25-7-5-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyNFGPZGUALHNDTB-SJORKVTESA-N
MW350.46 g/mol
LogP0.37
Rot. Bonds6

About 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 72903893) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID72903893
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@@H](CN3CCOCC3)C[C@H](CO)C2)c1
InChIInChI=1S/C18H30N4O3/c1-15-9-19-22(10-15)3-2-18(24)21-12-16(8-17(13-21)14-23)11-20-4-6-25-7-5-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17+/m1/s1
InChIKeyNFGPZGUALHNDTB-SJORKVTESA-N
XLogP0.37
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72857943
3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72871399
9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-oxa-9-azaspiro[5.5]undecane
CID 56880681
[3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol
CID 74239848
1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922264
N-[3-methyl-1-(oxolan-2-ylmethyl)piperidin-4-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 75421218
1-[4,4-Difluoro-3-(methoxymethyl)piperidin-1-YL]-3-(4-methyl-1H-pyrazol-1-YL)propan-1-one
CID 124051292
1-{3-[(Cyclopropylmethoxy)methyl]-4,4-difluoropiperidin-1-YL}-3-(4-methyl-1H-pyrazol-1-YL)propan-1-one
CID 124051192
4-{1-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-4-fluoropiperidine-4-carbonyl}morpholine
CID 132443376
4-{1-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-3-fluoropiperidine-3-carbonyl}morpholine
CID 132448428
[3-Fluoro-1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 137849130
2-Methyl-1-[4-[(1-methylpyrazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155859520

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 72903893) is 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2C[C@@H](CN3CCOCC3)C[C@H](CO)C2)c1.
What is the InChIKey of 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is NFGPZGUALHNDTB-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O3/c1-15-9-19-22(10-15)3-2-18(24)21-12-16(8-17(13-21)14-23)11-20-4-6-25-7-5-20/h9-10,16-17,23H,2-8,11-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 350.46 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 72903893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).