4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one

C25H38BrN3O3 — CID 23029817

IUPAC4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(C4CCCCC4)C(=O)N3)C2)c1
InChIInChI=1S/C25H38BrN3O3/c1-18(31-2)32-23-8-9-24(26)20(15-23)14-19-10-12-28(16-19)17-21-11-13-29(25(30)27-21)22-6-4-3-5-7-22/h8-9,15,18-19,21-22H,3-7,10-14,16-17H2,1-2H3,(H,27,30)
InChIKeyFQGXYMQVQRUOQS-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.80
Rot. Bonds8

About 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one

4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one (PubChem CID 23029817) has the molecular formula C25H38BrN3O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
PubChem CID23029817
Molecular FormulaC25H38BrN3O3
Molecular Weight508.50 g/mol
Exact Mass507.21
IUPAC Name4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(C4CCCCC4)C(=O)N3)C2)c1
InChIInChI=1S/C25H38BrN3O3/c1-18(31-2)32-23-8-9-24(26)20(15-23)14-19-10-12-28(16-19)17-21-11-13-29(25(30)27-21)22-6-4-3-5-7-22/h8-9,15,18-19,21-22H,3-7,10-14,16-17H2,1-2H3,(H,27,30)
InChIKeyFQGXYMQVQRUOQS-UHFFFAOYSA-N
XLogP4.80
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one
CID 23028927
4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
CID 23029343
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23029393
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 23029444
2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 23029582
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
CID 23029026
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 23029624
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
CID 23029522
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 23029394

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The IUPAC name of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one (CID 23029817) is 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one is COC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(C4CCCCC4)C(=O)N3)C2)c1.
What is the InChIKey of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The InChIKey is FQGXYMQVQRUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrN3O3/c1-18(31-2)32-23-8-9-24(26)20(15-23)14-19-10-12-28(16-19)17-21-11-13-29(25(30)27-21)22-6-4-3-5-7-22/h8-9,15,18-19,21-22H,3-7,10-14,16-17H2,1-2H3,(H,27,30).
What are the key properties of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one has a molecular weight of 508.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).