N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C32H39Cl2N7O — CID 165373360

IUPACN-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CC5CCC(C4)N5C)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O/c1-21(42)35-15-22-5-7-40(8-6-22)18-23-9-28(38-31(11-23)25-12-26(33)14-27(34)13-25)10-24-16-36-32(37-17-24)41-19-29-3-4-30(20-41)39(29)2/h9,11-14,16-17,22,29-30H,3-8,10,15,18-20H2,1-2H3,(H,35,42)
InChIKeyIVIYOAXORSTYTK-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.07
Rot. Bonds8

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 165373360) has the molecular formula C32H39Cl2N7O and a molecular weight of 608.62 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID165373360
Molecular FormulaC32H39Cl2N7O
Molecular Weight608.62 g/mol
Exact Mass607.26
IUPAC NameN-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CC5CCC(C4)N5C)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O/c1-21(42)35-15-22-5-7-40(8-6-22)18-23-9-28(38-31(11-23)25-12-26(33)14-27(34)13-25)10-24-16-36-32(37-17-24)41-19-29-3-4-30(20-41)39(29)2/h9,11-14,16-17,22,29-30H,3-8,10,15,18-20H2,1-2H3,(H,35,42)
InChIKeyIVIYOAXORSTYTK-UHFFFAOYSA-N
XLogP5.07
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 165373360) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CC5CCC(C4)N5C)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is IVIYOAXORSTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O/c1-21(42)35-15-22-5-7-40(8-6-22)18-23-9-28(38-31(11-23)25-12-26(33)14-27(34)13-25)10-24-16-36-32(37-17-24)41-19-29-3-4-30(20-41)39(29)2/h9,11-14,16-17,22,29-30H,3-8,10,15,18-20H2,1-2H3,(H,35,42).
What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 608.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 165373360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).