N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide

C28H29N3O3 — CID 71491776

IUPACN-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)c1ccc4cccc(OCc5ccccc5)c4n1)C(C3)C2
InChIInChI=1S/C28H29N3O3/c29-27(33)28-13-18-11-20(14-28)24(21(12-18)15-28)31-26(32)22-10-9-19-7-4-8-23(25(19)30-22)34-16-17-5-2-1-3-6-17/h1-10,18,20-21,24H,11-16H2,(H2,29,33)(H,31,32)
InChIKeyODHQSHPFNWGDEX-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.22
Rot. Bonds6

About N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide

N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide (PubChem CID 71491776) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide
PubChem CID71491776
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)c1ccc4cccc(OCc5ccccc5)c4n1)C(C3)C2
InChIInChI=1S/C28H29N3O3/c29-27(33)28-13-18-11-20(14-28)24(21(12-18)15-28)31-26(32)22-10-9-19-7-4-8-23(25(19)30-22)34-16-17-5-2-1-3-6-17/h1-10,18,20-21,24H,11-16H2,(H2,29,33)(H,31,32)
InChIKeyODHQSHPFNWGDEX-UHFFFAOYSA-N
XLogP4.22
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide (CID 71491776) is N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)c1ccc4cccc(OCc5ccccc5)c4n1)C(C3)C2.
What is the InChIKey of N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide?
The InChIKey is ODHQSHPFNWGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c29-27(33)28-13-18-11-20(14-28)24(21(12-18)15-28)31-26(32)22-10-9-19-7-4-8-23(25(19)30-22)34-16-17-5-2-1-3-6-17/h1-10,18,20-21,24H,11-16H2,(H2,29,33)(H,31,32).
What are the key properties of N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide?
N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-adamantyl)-8-phenylmethoxyquinoline-2-carboxamide is sourced from PubChem (CID 71491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).