N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide

C27H31N3O3 — CID 110130625

IUPACN-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide
SMILESCCN(C(=O)c1ccc2ncccc2c1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1
InChIInChI=1S/C27H31N3O3/c1-4-30(27(32)22-11-12-24-21(16-22)6-5-14-28-24)23-13-15-33-25(17-23)19-7-9-20(10-8-19)26(31)29-18(2)3/h5-12,14,16,18,23,25H,4,13,15,17H2,1-3H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyVXXDVZLCNFWEMJ-NOZRDPDXSA-N
MW445.56 g/mol
LogP4.76
Rot. Bonds6

About N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide

N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide (PubChem CID 110130625) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide
PubChem CID110130625
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide
SMILESCCN(C(=O)c1ccc2ncccc2c1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1
InChIInChI=1S/C27H31N3O3/c1-4-30(27(32)22-11-12-24-21(16-22)6-5-14-28-24)23-13-15-33-25(17-23)19-7-9-20(10-8-19)26(31)29-18(2)3/h5-12,14,16,18,23,25H,4,13,15,17H2,1-3H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyVXXDVZLCNFWEMJ-NOZRDPDXSA-N
XLogP4.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,4R)-4-[ethyl-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]amino]oxan-2-yl]-N-propan-2-ylbenzamide
CID 110130636
4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
CID 110130622
N-ethyl-N-[(2S,4R)-2-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]oxan-4-yl]pyrazine-2-carboxamide
CID 110130618
N-ethyl-N-[1-(1-phenylethyl)pyrrolidin-3-yl]quinoline-6-carboxamide
CID 86874699
N-ethyl-1-methyl-N-[(2S,4R)-2-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]oxan-4-yl]pyrazole-4-carboxamide
CID 110130640
N-(2-chloroethyl)-N-cyclopropylquinoline-6-carboxamide
CID 63394792
N-(2-methylpropyl)-N-piperidin-3-ylquinoline-6-carboxamide
CID 142975144
N-(2-methylpropyl)-N-[(3S)-pyrrolidin-3-yl]quinoline-6-carboxamide
CID 11426487
N-cyclopropyl-N-prop-2-enylquinoline-6-carboxamide
CID 75399345
N-(2-ethylbutyl)quinoline-6-carboxamide
CID 115613111
N-(1-aminopropan-2-yl)quinoline-6-carboxamide
CID 63730919
2-(propan-2-ylamino)-1-quinolin-6-ylethanone
CID 116554909

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide?
The IUPAC name of N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide (CID 110130625) is N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide.
What is the SMILES notation for N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide?
The canonical SMILES for N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide is CCN(C(=O)c1ccc2ncccc2c1)[C@@H]1CCO[C@H](c2ccc(C(=O)NC(C)C)cc2)C1.
What is the InChIKey of N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide?
The InChIKey is VXXDVZLCNFWEMJ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-30(27(32)22-11-12-24-21(16-22)6-5-14-28-24)23-13-15-33-25(17-23)19-7-9-20(10-8-19)26(31)29-18(2)3/h5-12,14,16,18,23,25H,4,13,15,17H2,1-3H3,(H,29,31)/t23-,25+/m1/s1.
What are the key properties of N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide?
N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S,4R)-2-[4-(propan-2-ylcarbamoyl)phenyl]oxan-4-yl]quinoline-6-carboxamide is sourced from PubChem (CID 110130625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).