N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

C24H33N5O2 — CID 124976909

IUPACN-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1
InChIInChI=1S/C24H33N5O2/c1-19-14-22(26-18-25-19)29-13-10-24(31,17-29)16-27(2)23(30)21-8-6-20(7-9-21)15-28-11-4-3-5-12-28/h6-9,14,18,31H,3-5,10-13,15-17H2,1-2H3/t24-/m0/s1
InChIKeyLITAPFKOPOKTHK-DEOSSOPVSA-N
MW423.56 g/mol
LogP2.48
Rot. Bonds6

About N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 124976909) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
PubChem CID124976909
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC NameN-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
SMILESCc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1
InChIInChI=1S/C24H33N5O2/c1-19-14-22(26-18-25-19)29-13-10-24(31,17-29)16-27(2)23(30)21-8-6-20(7-9-21)15-28-11-4-3-5-12-28/h6-9,14,18,31H,3-5,10-13,15-17H2,1-2H3/t24-/m0/s1
InChIKeyLITAPFKOPOKTHK-DEOSSOPVSA-N
XLogP2.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide (CID 124976909) is N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide is Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccc(CN4CCCCC4)cc3)C2)ncn1.
What is the InChIKey of N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is LITAPFKOPOKTHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-19-14-22(26-18-25-19)29-13-10-24(31,17-29)16-27(2)23(30)21-8-6-20(7-9-21)15-28-11-4-3-5-12-28/h6-9,14,18,31H,3-5,10-13,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide?
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 423.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 124976909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).