(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one

C28H41N5O — CID 154969314

IUPAC(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc(CNCCCNC3CCCCC3)cc2)CCN1Cc1ccccn1
InChIInChI=1S/C28H41N5O/c1-23-28(34)33(19-18-32(23)22-27-10-5-6-16-31-27)21-25-13-11-24(12-14-25)20-29-15-7-17-30-26-8-3-2-4-9-26/h5-6,10-14,16,23,26,29-30H,2-4,7-9,15,17-22H2,1H3/t23-/m0/s1
InChIKeyKUZPQJUFZRRIJL-QHCPKHFHSA-N
MW463.67 g/mol
LogP3.72
Rot. Bonds11

About (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one

(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 154969314) has the molecular formula C28H41N5O and a molecular weight of 463.67 g/mol. Its IUPAC name is (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one
PubChem CID154969314
Molecular FormulaC28H41N5O
Molecular Weight463.67 g/mol
Exact Mass463.33
IUPAC Name(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc(CNCCCNC3CCCCC3)cc2)CCN1Cc1ccccn1
InChIInChI=1S/C28H41N5O/c1-23-28(34)33(19-18-32(23)22-27-10-5-6-16-31-27)21-25-13-11-24(12-14-25)20-29-15-7-17-30-26-8-3-2-4-9-26/h5-6,10-14,16,23,26,29-30H,2-4,7-9,15,17-22H2,1H3/t23-/m0/s1
InChIKeyKUZPQJUFZRRIJL-QHCPKHFHSA-N
XLogP3.72
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one with MolForge

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Related Compounds

1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one
CID 154969323
(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969404
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
CID 154969306
N'-cyclohexyl-N-[[4-[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 171352452
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969292
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one
CID 20590041
3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one
CID 89340854
3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
CID 117016241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one (CID 154969314) is (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one is C[C@H]1C(=O)N(Cc2ccc(CNCCCNC3CCCCC3)cc2)CCN1Cc1ccccn1.
What is the InChIKey of (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is KUZPQJUFZRRIJL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H41N5O/c1-23-28(34)33(19-18-32(23)22-27-10-5-6-16-31-27)21-25-13-11-24(12-14-25)20-29-15-7-17-30-26-8-3-2-4-9-26/h5-6,10-14,16,23,26,29-30H,2-4,7-9,15,17-22H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one?
(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 463.67 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 154969314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).