4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one

C27H35BrN4O2 — CID 118282163

IUPAC4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCOCCCn1cc(CN(C2CC2)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Br)cccc21
InChIInChI=1S/C27H35BrN4O2/c1-30-13-10-19(15-26(30)33)22-9-11-29-16-25(22)32(21-7-8-21)18-20-17-31(12-4-14-34-2)24-6-3-5-23(28)27(20)24/h3,5-6,10,13,15,17,21-22,25,29H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,25?/m1/s1
InChIKeyLXMFVHQQDXRCMO-UFUCKMQHSA-N
MW527.51 g/mol
LogP4.25
Rot. Bonds9

About 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one

4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one (PubChem CID 118282163) has the molecular formula C27H35BrN4O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one
PubChem CID118282163
Molecular FormulaC27H35BrN4O2
Molecular Weight527.51 g/mol
Exact Mass526.19
IUPAC Name4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one
SMILESCOCCCn1cc(CN(C2CC2)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Br)cccc21
InChIInChI=1S/C27H35BrN4O2/c1-30-13-10-19(15-26(30)33)22-9-11-29-16-25(22)32(21-7-8-21)18-20-17-31(12-4-14-34-2)24-6-3-5-23(28)27(20)24/h3,5-6,10,13,15,17,21-22,25,29H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,25?/m1/s1
InChIKeyLXMFVHQQDXRCMO-UFUCKMQHSA-N
XLogP4.25
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one (CID 118282163) is 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one is COCCCn1cc(CN(C2CC2)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)c2c(Br)cccc21.
What is the InChIKey of 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one?
The InChIKey is LXMFVHQQDXRCMO-UFUCKMQHSA-N. The full InChI is InChI=1S/C27H35BrN4O2/c1-30-13-10-19(15-26(30)33)22-9-11-29-16-25(22)32(21-7-8-21)18-20-17-31(12-4-14-34-2)24-6-3-5-23(28)27(20)24/h3,5-6,10,13,15,17,21-22,25,29H,4,7-9,11-12,14,16,18H2,1-2H3/t22-,25?/m1/s1.
What are the key properties of 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one?
4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 527.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl-cyclopropylamino]piperidin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 118282163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).