[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone

C27H28ClIN2O2 — CID 174171465

IUPAC[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCC(I)(c1ccc(-c2ccc3cccnc3c2Cl)cc1)C1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C27H28ClIN2O2/c1-27(29,21-12-15-31(16-13-21)26(32)23-5-3-17-33-23)20-9-6-18(7-10-20)22-11-8-19-4-2-14-30-25(19)24(22)28/h2,4,6-11,14,21,23H,3,5,12-13,15-17H2,1H3
InChIKeyZVSINOUAKMHVOR-UHFFFAOYSA-N
MW574.89 g/mol
LogP6.62
Rot. Bonds4

About [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone

[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 174171465) has the molecular formula C27H28ClIN2O2 and a molecular weight of 574.89 g/mol. Its IUPAC name is [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID174171465
Molecular FormulaC27H28ClIN2O2
Molecular Weight574.89 g/mol
Exact Mass574.09
IUPAC Name[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCC(I)(c1ccc(-c2ccc3cccnc3c2Cl)cc1)C1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C27H28ClIN2O2/c1-27(29,21-12-15-31(16-13-21)26(32)23-5-3-17-33-23)20-9-6-18(7-10-20)22-11-8-19-4-2-14-30-25(19)24(22)28/h2,4,6-11,14,21,23H,3,5,12-13,15-17H2,1H3
InChIKeyZVSINOUAKMHVOR-UHFFFAOYSA-N
XLogP6.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
CID 158936111
[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
CID 155323728
[4-[1-[4-(6-methylquinolin-7-yl)phenyl]cyclopropyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337466
[4-(1,6-naphthyridin-8-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91953490
[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
CID 140759164
[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155358428
[4-[(R)-2-methoxyethoxy-[4-(6-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337464
4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151820038
[4-[2-(dimethylamino)-4-pyridin-3-ylpyrimidine-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91952563
[4-[(R)-[4-(6-methylquinolin-7-yl)phenyl]-(3-morpholin-4-ylpropoxy)methyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337446
[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 95797532
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 174171465) is [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone is CC(I)(c1ccc(-c2ccc3cccnc3c2Cl)cc1)C1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is ZVSINOUAKMHVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClIN2O2/c1-27(29,21-12-15-31(16-13-21)26(32)23-5-3-17-33-23)20-9-6-18(7-10-20)22-11-8-19-4-2-14-30-25(19)24(22)28/h2,4,6-11,14,21,23H,3,5,12-13,15-17H2,1H3.
What are the key properties of [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 574.89 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 174171465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).