N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide

C27H35ClN2O2 — CID 23636259

IUPACN-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C27H35ClN2O2/c1-3-4-5-8-30-16-23(25(31)22-7-6-21(28)12-24(22)30)26(32)29-17(2)27-13-18-9-19(14-27)11-20(10-18)15-27/h6-7,12,16-20H,3-5,8-11,13-15H2,1-2H3,(H,29,32)
InChIKeyOYXNQWCRVZYCTK-UHFFFAOYSA-N
MW455.04 g/mol
LogP6.18
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide

N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 23636259) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID23636259
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C27H35ClN2O2/c1-3-4-5-8-30-16-23(25(31)22-7-6-21(28)12-24(22)30)26(32)29-17(2)27-13-18-9-19(14-27)11-20(10-18)15-27/h6-7,12,16-20H,3-5,8-11,13-15H2,1-2H3,(H,29,32)
InChIKeyOYXNQWCRVZYCTK-UHFFFAOYSA-N
XLogP6.18
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.04
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 25034605
1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide
CID 78323370
4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
CID 71449467
N-[(1S)-1-(1-adamantyl)ethyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 7529838
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
N-(1-adamantyl)-4-oxo-1-pentyl-6-(2-phenylethynyl)quinoline-3-carboxamide
CID 46915339
N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 71449468
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
7-chloro-N-[2-(diethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 141359581
N-(1-adamantyl)-6-(benzenesulfinyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 46914723
N-[1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 4606140

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide (CID 23636259) is N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is OYXNQWCRVZYCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O2/c1-3-4-5-8-30-16-23(25(31)22-7-6-21(28)12-24(22)30)26(32)29-17(2)27-13-18-9-19(14-27)11-20(10-18)15-27/h6-7,12,16-20H,3-5,8-11,13-15H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide?
N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 455.04 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 23636259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).