(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C20H33N5O2 — CID 97344053

IUPAC(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCC[C@H](N3CCN(CC4(O)CCCCC4)CC3)C2=O)cn1
InChIInChI=1S/C20H33N5O2/c1-22-15-17(14-21-22)25-9-5-6-18(19(25)26)24-12-10-23(11-13-24)16-20(27)7-3-2-4-8-20/h14-15,18,27H,2-13,16H2,1H3/t18-/m0/s1
InChIKeyLDDVBHBVJQRCOD-SFHVURJKSA-N
MW375.52 g/mol
LogP1.23
Rot. Bonds4

About (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 97344053) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID97344053
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCC[C@H](N3CCN(CC4(O)CCCCC4)CC3)C2=O)cn1
InChIInChI=1S/C20H33N5O2/c1-22-15-17(14-21-22)25-9-5-6-18(19(25)26)24-12-10-23(11-13-24)16-20(27)7-3-2-4-8-20/h14-15,18,27H,2-13,16H2,1H3/t18-/m0/s1
InChIKeyLDDVBHBVJQRCOD-SFHVURJKSA-N
XLogP1.23
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 97344053) is (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CCC[C@H](N3CCN(CC4(O)CCCCC4)CC3)C2=O)cn1.
What is the InChIKey of (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is LDDVBHBVJQRCOD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-22-15-17(14-21-22)25-9-5-6-18(19(25)26)24-12-10-23(11-13-24)16-20(27)7-3-2-4-8-20/h14-15,18,27H,2-13,16H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
(3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 375.52 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 97344053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).