[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate

C32H40Cl2N6O4 — CID 146241746

IUPAC[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-22(41)19-39-9-11-40(12-10-39)30-4-3-28(18-36-30)44-31-14-24(13-29(37-31)25-15-26(33)17-27(34)16-25)20-38-7-5-23(6-8-38)21-43-32(42)35-2/h3-4,13-18,22-23,41H,5-12,19-21H2,1-2H3,(H,35,42)/t22-/m1/s1
InChIKeyMHWOTHLAKQMJIK-JOCHJYFZSA-N
MW643.62 g/mol
LogP5.31
Rot. Bonds10

About [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate

[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (PubChem CID 146241746) has the molecular formula C32H40Cl2N6O4 and a molecular weight of 643.62 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
PubChem CID146241746
Molecular FormulaC32H40Cl2N6O4
Molecular Weight643.62 g/mol
Exact Mass642.25
IUPAC Name[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H40Cl2N6O4/c1-22(41)19-39-9-11-40(12-10-39)30-4-3-28(18-36-30)44-31-14-24(13-29(37-31)25-15-26(33)17-27(34)16-25)20-38-7-5-23(6-8-38)21-43-32(42)35-2/h3-4,13-18,22-23,41H,5-12,19-21H2,1-2H3,(H,35,42)/t22-/m1/s1
InChIKeyMHWOTHLAKQMJIK-JOCHJYFZSA-N
XLogP5.31
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (CID 146241746) is [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is CNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The InChIKey is MHWOTHLAKQMJIK-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H40Cl2N6O4/c1-22(41)19-39-9-11-40(12-10-39)30-4-3-28(18-36-30)44-31-14-24(13-29(37-31)25-15-26(33)17-27(34)16-25)20-38-7-5-23(6-8-38)21-43-32(42)35-2/h3-4,13-18,22-23,41H,5-12,19-21H2,1-2H3,(H,35,42)/t22-/m1/s1.
What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate has a molecular weight of 643.62 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 146241746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).