4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide

C28H23Cl2N3O2 — CID 134511570

IUPAC4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3cc(Cl)cc(Cl)c3)cccc2c1N1CCC1
InChIInChI=1S/C28H23Cl2N3O2/c29-18-13-17(14-19(30)15-18)20-6-3-7-22-26(20)31-16-23(27(22)33-10-4-11-33)28(34)32-24-9-12-35-25-8-2-1-5-21(24)25/h1-3,5-8,13-16,24H,4,9-12H2,(H,32,34)/t24-/m0/s1
InChIKeyZWWHIEFZIJZWIF-DEOSSOPVSA-N
MW504.42 g/mol
LogP6.67
Rot. Bonds4

About 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide

4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide (PubChem CID 134511570) has the molecular formula C28H23Cl2N3O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
PubChem CID134511570
Molecular FormulaC28H23Cl2N3O2
Molecular Weight504.42 g/mol
Exact Mass503.12
IUPAC Name4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3cc(Cl)cc(Cl)c3)cccc2c1N1CCC1
InChIInChI=1S/C28H23Cl2N3O2/c29-18-13-17(14-19(30)15-18)20-6-3-7-22-26(20)31-16-23(27(22)33-10-4-11-33)28(34)32-24-9-12-35-25-8-2-1-5-21(24)25/h1-3,5-8,13-16,24H,4,9-12H2,(H,32,34)/t24-/m0/s1
InChIKeyZWWHIEFZIJZWIF-DEOSSOPVSA-N
XLogP6.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-propan-2-ylquinoline-3-carboxamide
CID 134502145
8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-morpholin-4-yl-1,5-naphthyridine-3-carboxamide
CID 137372253
8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(4-oxoimidazolidin-1-yl)-1,7-naphthyridine-3-carboxamide
CID 154942289
7-chloro-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)-1,5-naphthyridine-3-carboxamide
CID 146501502
8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-phenyl-1,7-naphthyridine-3-carboxamide
CID 154942201
4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide
CID 134502143
8-bromo-4-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide
CID 134498034
4-(3,5-dichlorophenyl)-8-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]pyrido[3,2-d]pyrimidine-7-carboxamide
CID 168863146
8-(cyclohepten-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-(dimethylamino)quinoline-3-carboxamide
CID 137462474
6-(3,5-dichlorophenyl)sulfanyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-morpholin-4-ylpyridine-3-carboxamide
CID 163397192
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide?
The IUPAC name of 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide (CID 134511570) is 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide.
What is the SMILES notation for 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide?
The canonical SMILES for 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1cnc2c(-c3cc(Cl)cc(Cl)c3)cccc2c1N1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide?
The InChIKey is ZWWHIEFZIJZWIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2/c29-18-13-17(14-19(30)15-18)20-6-3-7-22-26(20)31-16-23(27(22)33-10-4-11-33)28(34)32-24-9-12-35-25-8-2-1-5-21(24)25/h1-3,5-8,13-16,24H,4,9-12H2,(H,32,34)/t24-/m0/s1.
What are the key properties of 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide?
4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-8-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 134511570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).