4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

About 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354722) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name	4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID	177354722
Molecular Formula	C31H41N5O2
Molecular Weight	515.70 g/mol
Exact Mass	515.33
IUPAC Name	4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILES	C/C(=C\c1c(C2=CN(C)C(NCO)C=C2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1
InChI	InChI=1S/C31H41N5O2/c1-22(18-29-23(2)32-15-12-28(29)27-10-11-30(33-21-37)35(5)20-27)19-36-16-13-25(14-17-36)24-6-8-26(9-7-24)31(38)34(3)4/h6-12,15,18,20,25,30,33,37H,13-14,16-17,19,21H2,1-5H3/b22-18+
InChIKey	SKNXFNFGVPDAIB-RELWKKBWSA-N
XLogP	4.08
TPSA	71.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354722) is 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is C/C(=C\c1c(C2=CN(C)C(NCO)C=C2)ccnc1C)CN1CCC(c2ccc(C(=O)N(C)C)cc2)CC1.

What is the InChIKey of 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

The InChIKey is SKNXFNFGVPDAIB-RELWKKBWSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-22(18-29-23(2)32-15-12-28(29)27-10-11-30(33-21-37)35(5)20-27)19-36-16-13-25(14-17-36)24-6-8-26(9-7-24)31(38)34(3)4/h6-12,15,18,20,25,30,33,37H,13-14,16-17,19,21H2,1-5H3/b22-18+.

What are the key properties of 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide?

4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 515.70 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(E)-3-[4-[2-(hydroxymethylamino)-1-methyl-2H-pyridin-5-yl]-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).