3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide

C32H39Cl2N7O3 — CID 146241823

IUPAC3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O3/c1-22(42)36-19-23-4-7-40(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-32(15-24)44-28-2-3-31(37-20-28)41-12-10-39(11-13-41)9-6-30(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42)
InChIKeySRIFUIFCXHGOKD-UHFFFAOYSA-N
MW640.62 g/mol
LogP4.59
Rot. Bonds11

About 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide (PubChem CID 146241823) has the molecular formula C32H39Cl2N7O3 and a molecular weight of 640.62 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide
PubChem CID146241823
Molecular FormulaC32H39Cl2N7O3
Molecular Weight640.62 g/mol
Exact Mass639.25
IUPAC Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O3/c1-22(42)36-19-23-4-7-40(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-32(15-24)44-28-2-3-31(37-20-28)41-12-10-39(11-13-41)9-6-30(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42)
InChIKeySRIFUIFCXHGOKD-UHFFFAOYSA-N
XLogP4.59
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide (CID 146241823) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(N)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide?
The InChIKey is SRIFUIFCXHGOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O3/c1-22(42)36-19-23-4-7-40(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)38-32(15-24)44-28-2-3-31(37-20-28)41-12-10-39(11-13-41)9-6-30(35)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H2,35,43)(H,36,42).
What are the key properties of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide?
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide has a molecular weight of 640.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 146241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).