N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

C27H39N3O4 — CID 14747718

IUPACN-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESCC(=O)NCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C27H39N3O4/c1-21(31)28-16-17-30(20-22-9-5-3-2-4-6-10-22)27(33)11-7-8-18-34-24-13-14-25-23(19-24)12-15-26(32)29-25/h12-15,19,22H,2-11,16-18,20H2,1H3,(H,28,31)(H,29,32)
InChIKeyMASFLXSUUSLRQN-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.40
Rot. Bonds11

About N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide

N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (PubChem CID 14747718) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
PubChem CID14747718
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC NameN-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
SMILESCC(=O)NCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C27H39N3O4/c1-21(31)28-16-17-30(20-22-9-5-3-2-4-6-10-22)27(33)11-7-8-18-34-24-13-14-25-23(19-24)12-15-26(32)29-25/h12-15,19,22H,2-11,16-18,20H2,1H3,(H,28,31)(H,29,32)
InChIKeyMASFLXSUUSLRQN-UHFFFAOYSA-N
XLogP4.40
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The IUPAC name of N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (CID 14747718) is N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The canonical SMILES for N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is CC(=O)NCCN(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The InChIKey is MASFLXSUUSLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-21(31)28-16-17-30(20-22-9-5-3-2-4-6-10-22)27(33)11-7-8-18-34-24-13-14-25-23(19-24)12-15-26(32)29-25/h12-15,19,22H,2-11,16-18,20H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide has a molecular weight of 469.63 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N-(cyclooctylmethyl)-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is sourced from PubChem (CID 14747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).