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

C29H34Cl2N6O3 — CID 146251781

IUPACmethyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H34Cl2N6O3/c1-39-29(38)34-17-20-4-8-36(9-5-20)19-21-12-26(22-14-23(30)16-24(31)15-22)35-28(13-21)40-25-2-3-27(33-18-25)37-10-6-32-7-11-37/h2-3,12-16,18,20,32H,4-11,17,19H2,1H3,(H,34,38)
InChIKeyIPHVEJLPTDGKLQ-UHFFFAOYSA-N
MW585.54 g/mol
LogP5.22
Rot. Bonds8

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

methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 146251781) has the molecular formula C29H34Cl2N6O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID146251781
Molecular FormulaC29H34Cl2N6O3
Molecular Weight585.54 g/mol
Exact Mass584.21
IUPAC Namemethyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C29H34Cl2N6O3/c1-39-29(38)34-17-20-4-8-36(9-5-20)19-21-12-26(22-14-23(30)16-24(31)15-22)35-28(13-21)40-25-2-3-27(33-18-25)37-10-6-32-7-11-37/h2-3,12-16,18,20,32H,4-11,17,19H2,1H3,(H,34,38)
InChIKeyIPHVEJLPTDGKLQ-UHFFFAOYSA-N
XLogP5.22
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (CID 146251781) is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is COC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is IPHVEJLPTDGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3/c1-39-29(38)34-17-20-4-8-36(9-5-20)19-21-12-26(22-14-23(30)16-24(31)15-22)35-28(13-21)40-25-2-3-27(33-18-25)37-10-6-32-7-11-37/h2-3,12-16,18,20,32H,4-11,17,19H2,1H3,(H,34,38).
What are the key properties of methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?
methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 585.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 146251781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).