1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea

C24H29N5O5 — CID 142700541

IUPAC1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3nc4cc(OC)ccc4nc3OC)CC2)c(O)c1
InChIInChI=1S/C24H29N5O5/c1-32-17-6-7-19-20(12-17)26-22(23(27-19)34-3)28-24(31)25-16-8-10-29(11-9-16)14-15-4-5-18(33-2)13-21(15)30/h4-7,12-13,16,30H,8-11,14H2,1-3H3,(H2,25,26,28,31)
InChIKeyPZUVZOJBPVIMBS-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.15
Rot. Bonds7

About 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea

1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 142700541) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea
PubChem CID142700541
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea
SMILESCOc1ccc(CN2CCC(NC(=O)Nc3nc4cc(OC)ccc4nc3OC)CC2)c(O)c1
InChIInChI=1S/C24H29N5O5/c1-32-17-6-7-19-20(12-17)26-22(23(27-19)34-3)28-24(31)25-16-8-10-29(11-9-16)14-15-4-5-18(33-2)13-21(15)30/h4-7,12-13,16,30H,8-11,14H2,1-3H3,(H2,25,26,28,31)
InChIKeyPZUVZOJBPVIMBS-UHFFFAOYSA-N
XLogP3.15
TPSA118.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-3-(3,7-dimethoxyquinoxalin-2-yl)urea
CID 45111927
1-(6,7-difluoro-3-methoxyquinoxalin-2-yl)-3-[1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]urea
CID 71483068
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
CID 19960449
N-cyclopropyl-2-[4-[(2-fluoro-4-methoxyphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 74235645
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
N-cyclopentyl-1-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 42419244
2-(2,5-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 78901882

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea (CID 142700541) is 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea is COc1ccc(CN2CCC(NC(=O)Nc3nc4cc(OC)ccc4nc3OC)CC2)c(O)c1.
What is the InChIKey of 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
The InChIKey is PZUVZOJBPVIMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-32-17-6-7-19-20(12-17)26-22(23(27-19)34-3)28-24(31)25-16-8-10-29(11-9-16)14-15-4-5-18(33-2)13-21(15)30/h4-7,12-13,16,30H,8-11,14H2,1-3H3,(H2,25,26,28,31).
What are the key properties of 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea?
1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 467.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethoxyquinoxalin-2-yl)-3-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 142700541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).