1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C24H40N6O — CID 53031063

IUPAC1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCCCN3CCC(N4CCCCC4)CC3)CC2)n1
InChIInChI=1S/C24H40N6O/c1-20-6-12-26-24(27-20)30-18-7-21(8-19-30)23(31)25-11-5-13-28-16-9-22(10-17-28)29-14-3-2-4-15-29/h6,12,21-22H,2-5,7-11,13-19H2,1H3,(H,25,31)
InChIKeySTXXWHDRTFAWSB-UHFFFAOYSA-N
MW428.63 g/mol
LogP2.46
Rot. Bonds7

About 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 53031063) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID53031063
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC Name1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccnc(N2CCC(C(=O)NCCCN3CCC(N4CCCCC4)CC3)CC2)n1
InChIInChI=1S/C24H40N6O/c1-20-6-12-26-24(27-20)30-18-7-21(8-19-30)23(31)25-11-5-13-28-16-9-22(10-17-28)29-14-3-2-4-15-29/h6,12,21-22H,2-5,7-11,13-19H2,1H3,(H,25,31)
InChIKeySTXXWHDRTFAWSB-UHFFFAOYSA-N
XLogP2.46
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 53031063) is 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide is Cc1ccnc(N2CCC(C(=O)NCCCN3CCC(N4CCCCC4)CC3)CC2)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is STXXWHDRTFAWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-20-6-12-26-24(27-20)30-18-7-21(8-19-30)23(31)25-11-5-13-28-16-9-22(10-17-28)29-14-3-2-4-15-29/h6,12,21-22H,2-5,7-11,13-19H2,1H3,(H,25,31).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 428.63 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 53031063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).