1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol

C31H38Cl2N6O2 — CID 146241525

IUPAC1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol
SMILESNCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC5(O)CC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H38Cl2N6O2/c32-25-15-24(16-26(33)17-25)28-13-23(20-37-7-3-22(18-34)4-8-37)14-30(36-28)41-27-1-2-29(35-19-27)39-11-9-38(10-12-39)21-31(40)5-6-31/h1-2,13-17,19,22,40H,3-12,18,20-21,34H2
InChIKeyZBMLYQURLHANEX-UHFFFAOYSA-N
MW597.59 g/mol
LogP5.06
Rot. Bonds9

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

1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol (PubChem CID 146241525) has the molecular formula C31H38Cl2N6O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol
PubChem CID146241525
Molecular FormulaC31H38Cl2N6O2
Molecular Weight597.59 g/mol
Exact Mass596.24
IUPAC Name1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol
SMILESNCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC5(O)CC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H38Cl2N6O2/c32-25-15-24(16-26(33)17-25)28-13-23(20-37-7-3-22(18-34)4-8-37)14-30(36-28)41-27-1-2-29(35-19-27)39-11-9-38(10-12-39)21-31(40)5-6-31/h1-2,13-17,19,22,40H,3-12,18,20-21,34H2
InChIKeyZBMLYQURLHANEX-UHFFFAOYSA-N
XLogP5.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol?
The IUPAC name of 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol (CID 146241525) is 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol is NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CC5(O)CC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol?
The InChIKey is ZBMLYQURLHANEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N6O2/c32-25-15-24(16-26(33)17-25)28-13-23(20-37-7-3-22(18-34)4-8-37)14-30(36-28)41-27-1-2-29(35-19-27)39-11-9-38(10-12-39)21-31(40)5-6-31/h1-2,13-17,19,22,40H,3-12,18,20-21,34H2.
What are the key properties of 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol?
1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol has a molecular weight of 597.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]cyclopropan-1-ol is sourced from PubChem (CID 146241525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).