1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C20H35N5O2 — CID 72902871

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C20H35N5O2/c1-17-14-21-25(15-17)8-6-20(27)24-7-5-19(18(16-24)4-3-13-26)23-11-9-22(2)10-12-23/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyDABLYXHUTSUMFP-MOPGFXCFSA-N
MW377.53 g/mol
LogP0.82
Rot. Bonds7

About 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 72902871) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID72902871
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C20H35N5O2/c1-17-14-21-25(15-17)8-6-20(27)24-7-5-19(18(16-24)4-3-13-26)23-11-9-22(2)10-12-23/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyDABLYXHUTSUMFP-MOPGFXCFSA-N
XLogP0.82
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72871399
3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72840759
[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
[(3S*,5R*)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol
CID 72903893
{1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3-propylpiperidin-3-yl}methanol
CID 70760075
3-((3R*,4S*)-4-morpholin-4-yl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidin-3-yl)propan-1-ol
CID 72837879
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}propanoic acid
CID 72841812
3-{(3R*,4S*)-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72868015
3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanoic acid
CID 72870970
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 72882789
3-{(3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72890480
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 72894231

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 72902871) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is DABLYXHUTSUMFP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-17-14-21-25(15-17)8-6-20(27)24-7-5-19(18(16-24)4-3-13-26)23-11-9-22(2)10-12-23/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 72902871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).