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

C20H35N5O2 — CID 72882789

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCCO)CC1
InChIInChI=1S/C20H35N5O2/c1-22-9-11-24(12-10-22)19-7-8-25(16-18(19)4-3-13-26)20(27)6-5-17-14-21-23(2)15-17/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1
InChIKeySOAXLPJARNVEBY-MOPGFXCFSA-N
MW377.53 g/mol
LogP0.59
Rot. Bonds7

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

1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 72882789) 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-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID72882789
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-(1-methylpyrazol-4-yl)propan-1-one
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCCO)CC1
InChIInChI=1S/C20H35N5O2/c1-22-9-11-24(12-10-22)19-7-8-25(16-18(19)4-3-13-26)20(27)6-5-17-14-21-23(2)15-17/h14-15,18-19,26H,3-13,16H2,1-2H3/t18-,19+/m1/s1
InChIKeySOAXLPJARNVEBY-MOPGFXCFSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 72882789) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCCO)CC1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is SOAXLPJARNVEBY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-22-9-11-24(12-10-22)19-7-8-25(16-18(19)4-3-13-26)20(27)6-5-17-14-21-23(2)15-17/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-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 0.59, 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-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72882789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).