5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one

C29H33BrN4O4 — CID 171560720

IUPAC5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one
SMILESCc1nc(CCOCCCC(=O)N2CCC(C)(c3cc(Br)c[nH]c3=O)C(C)C2)nc2c1oc1ccccc12
InChIInChI=1S/C29H33BrN4O4/c1-18-17-34(12-11-29(18,3)22-15-20(30)16-31-28(22)36)25(35)9-6-13-37-14-10-24-32-19(2)27-26(33-24)21-7-4-5-8-23(21)38-27/h4-5,7-8,15-16,18H,6,9-14,17H2,1-3H3,(H,31,36)
InChIKeyPIXGVEYXBKEROG-UHFFFAOYSA-N
MW581.51 g/mol
LogP5.30
Rot. Bonds8

About 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one

5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one (PubChem CID 171560720) has the molecular formula C29H33BrN4O4 and a molecular weight of 581.51 g/mol. Its IUPAC name is 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one
PubChem CID171560720
Molecular FormulaC29H33BrN4O4
Molecular Weight581.51 g/mol
Exact Mass580.17
IUPAC Name5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one
SMILESCc1nc(CCOCCCC(=O)N2CCC(C)(c3cc(Br)c[nH]c3=O)C(C)C2)nc2c1oc1ccccc12
InChIInChI=1S/C29H33BrN4O4/c1-18-17-34(12-11-29(18,3)22-15-20(30)16-31-28(22)36)25(35)9-6-13-37-14-10-24-32-19(2)27-26(33-24)21-7-4-5-8-23(21)38-27/h4-5,7-8,15-16,18H,6,9-14,17H2,1-3H3,(H,31,36)
InChIKeyPIXGVEYXBKEROG-UHFFFAOYSA-N
XLogP5.30
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one (CID 171560720) is 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one is Cc1nc(CCOCCCC(=O)N2CCC(C)(c3cc(Br)c[nH]c3=O)C(C)C2)nc2c1oc1ccccc12.
What is the InChIKey of 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one?
The InChIKey is PIXGVEYXBKEROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O4/c1-18-17-34(12-11-29(18,3)22-15-20(30)16-31-28(22)36)25(35)9-6-13-37-14-10-24-32-19(2)27-26(33-24)21-7-4-5-8-23(21)38-27/h4-5,7-8,15-16,18H,6,9-14,17H2,1-3H3,(H,31,36).
What are the key properties of 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one?
5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one has a molecular weight of 581.51 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171560720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).