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

C32H41Cl2N7O3 — CID 146241301

IUPAC1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H41Cl2N7O3/c1-22(42)20-40-9-11-41(12-10-40)30-4-3-28(19-36-30)44-31-14-24(13-29(38-31)25-15-26(33)17-27(34)16-25)21-39-7-5-23(6-8-39)18-37-32(43)35-2/h3-4,13-17,19,22-23,42H,5-12,18,20-21H2,1-2H3,(H2,35,37,43)/t22-/m1/s1
InChIKeyXAISUIZQUBKJBH-JOCHJYFZSA-N
MW642.63 g/mol
LogP4.89
Rot. Bonds10

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241301) has the molecular formula C32H41Cl2N7O3 and a molecular weight of 642.63 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
PubChem CID146241301
Molecular FormulaC32H41Cl2N7O3
Molecular Weight642.63 g/mol
Exact Mass641.26
IUPAC Name1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H41Cl2N7O3/c1-22(42)20-40-9-11-41(12-10-40)30-4-3-28(19-36-30)44-31-14-24(13-29(38-31)25-15-26(33)17-27(34)16-25)21-39-7-5-23(6-8-39)18-37-32(43)35-2/h3-4,13-17,19,22-23,42H,5-12,18,20-21H2,1-2H3,(H2,35,37,43)/t22-/m1/s1
InChIKeyXAISUIZQUBKJBH-JOCHJYFZSA-N
XLogP4.89
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241301) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C[C@@H](C)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is XAISUIZQUBKJBH-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H41Cl2N7O3/c1-22(42)20-40-9-11-41(12-10-40)30-4-3-28(19-36-30)44-31-14-24(13-29(38-31)25-15-26(33)17-27(34)16-25)21-39-7-5-23(6-8-39)18-37-32(43)35-2/h3-4,13-17,19,22-23,42H,5-12,18,20-21H2,1-2H3,(H2,35,37,43)/t22-/m1/s1.
What are the key properties of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 642.63 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).